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

• ChemBase编号: 729956
• 分子式: C33H40F3N5O
• 平均质量: 579.6988096
• 单一同位素质量: 579.31849559
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3cnccc3)CCC(=O)N(Cc3ccccc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C33H40F3N5O/c1-38(23-26-7-3-2-4-8-26)32(42)13-12-28-25-39(24-27-9-6-15-37-22-27)16-14-31(28)41-19-17-40(18-20-41)30-11-5-10-29(21-30)33(34,35)36/h2-11,15,21-22,28,31H,12-14,16-20,23-25H2,1H3/t28-,31+/m0/s1
• InChIKey: RKWQSKVIAVYPST-QCENPCRXSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC传统名: N-benzyl-N-methyl-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• 别名: N-benzyl-N-methyl-3-((3S*,4R*)-1-(3-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): 0.55925524
• LogD (pH = 7.4): 3.1447666
• Log P: 4.7529664
• 摩尔折射率: 161.9292 cm^3
• 极化性: 61.089622 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.03
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 9