N-[(1-cyclopentylpiperidin-3-yl)methyl]-5-methyl-N-[2-(piperidin-1-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 694537
• 分子式: C24H39N3OS
• 平均质量: 417.65096
• 单一同位素质量: 417.28138388
• SMILES: c1(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C24H39N3OS/c1-20-11-12-23(29-20)24(28)27(17-16-25-13-5-2-6-14-25)19-21-8-7-15-26(18-21)22-9-3-4-10-22/h11-12,21-22H,2-10,13-19H2,1H3
• InChIKey: GTQXIOWLGLBUQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-5-methyl-N-[2-(piperidin-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-5-methyl-N-[2-(piperidin-1-yl)ethyl]thiophene-2-carboxamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-5-methyl-N-[2-(1-piperidinyl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2285612
• LogD (pH = 7.4): 1.6388907
• Log P: 4.5826564
• 摩尔折射率: 123.6206 cm^3
• 极化性: 47.604546 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.15
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7