3-[(3S,4R)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-[2-(diethylamino)ethyl]propanamide

• ChemBase编号: 679278
• 分子式: C32H46F3N5O
• 平均质量: 573.7357496
• 单一同位素质量: 573.36544578
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ccccc3)CCC(=O)NCCN(CC)CC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCN(CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1)CC
• InChI: InChI=1S/C32H46F3N5O/c1-3-37(4-2)18-16-36-31(41)14-13-27-25-38(24-26-9-6-5-7-10-26)17-15-30(27)40-21-19-39(20-22-40)29-12-8-11-28(23-29)32(33,34)35/h5-12,23,27,30H,3-4,13-22,24-25H2,1-2H3,(H,36,41)/t27-,30+/m0/s1
• InChIKey: HNLYNYLBOMBKFE-BHBYDHKZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.056044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0888014
• LogD (pH = 7.4): 1.1255436
• Log P: 4.75475
• 摩尔折射率: 162.0931 cm^3
• 极化性: 61.28644 Å^3
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -4.83
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 9