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

• ChemBase编号: 821289
• 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)c(ccs1)C
• Canonical SMILES: Cc1ccsc1C(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C24H39N3OS/c1-20-11-17-29-23(20)24(28)27(16-15-25-12-5-2-6-13-25)19-21-8-7-14-26(18-21)22-9-3-4-10-22/h11,17,21-22H,2-10,12-16,18-19H2,1H3
• InChIKey: ZYFHVVUJNAEANV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-methyl-N-[2-(piperidin-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-methyl-N-[2-(piperidin-1-yl)ethyl]thiophene-2-carboxamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-3-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): -1.3827012
• LogD (pH = 7.4): 1.4861931
• Log P: 4.4502172
• 摩尔折射率: 123.6055 cm^3
• 极化性: 47.600777 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: -3.16
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7