3-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 587727
• 分子式: C25H31N3OS
• 平均质量: 421.59814
• 单一同位素质量: 421.21878363
• SMILES: c1(sc2c(c1)cccc2)CN1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H31N3OS/c1-27(16-13-22-9-4-5-14-26-22)25(29)12-11-20-7-6-15-28(18-20)19-23-17-21-8-2-3-10-24(21)30-23/h2-5,8-10,14,17,20H,6-7,11-13,15-16,18-19H2,1H3
• InChIKey: FXMUSLSSDVBXSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(1-benzothien-2-ylmethyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8000374
• LogD (pH = 7.4): 2.264772
• Log P: 4.173036
• 摩尔折射率: 123.4544 cm^3
• 极化性: 49.32421 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.05
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8