3-[(3S,4R)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase编号: 738096
• 分子式: C30H39F3N4OS
• 平均质量: 560.7170696
• 单一同位素质量: 560.27966755
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ccccc3)CCC(=O)N3CCSCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCSCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C30H39F3N4OS/c31-30(32,33)26-7-4-8-27(21-26)35-13-15-36(16-14-35)28-11-12-34(22-24-5-2-1-3-6-24)23-25(28)9-10-29(38)37-17-19-39-20-18-37/h1-8,21,25,28H,9-20,22-23H2/t25-,28+/m0/s1
• InChIKey: UOKSIPPZRUCKIH-LBNVMWSVSA-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]-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-1-(thiomorpholin-4-yl)propan-1-one
• 别名: 4-[3-((3S*,4R*)-1-benzyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.014560919
• LogD (pH = 7.4): 2.6266835
• Log P: 4.6073246
• 摩尔折射率: 154.8336 cm^3
• 极化性: 58.428986 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.78
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7