N-cyclohexyl-N-methyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase编号: 355619
• 分子式: C32H44F3N5O
• 平均质量: 571.7198696
• 单一同位素质量: 571.34979571
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ncccc3)CCC(=O)N(C3CCCCC3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccn1)C1CCCCC1
• InChI: InChI=1S/C32H44F3N5O/c1-37(28-10-3-2-4-11-28)31(41)14-13-25-23-38(24-27-9-5-6-16-36-27)17-15-30(25)40-20-18-39(19-21-40)29-12-7-8-26(22-29)32(33,34)35/h5-9,12,16,22,25,28,30H,2-4,10-11,13-15,17-21,23-24H2,1H3/t25-,30+/m0/s1
• InChIKey: PURKDPIBLHDKOM-SETSBSEESA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC传统名: N-cyclohexyl-N-methyl-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• 别名: N-cyclohexyl-N-methyl-3-((3S*,4R*)-1-(2-pyridinylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3066086
• LogD (pH = 7.4): 3.510995
• Log P: 4.9092355
• 摩尔折射率: 157.8086 cm^3
• 极化性: 59.994087 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.59
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 8