N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 579819
• 分子式: C23H31N3OS
• 平均质量: 397.57674
• 单一同位素质量: 397.21878363
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1ccsc1C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H31N3OS/c1-18-10-14-28-22(18)23(27)26(17-20-5-4-11-24-15-20)16-19-8-12-25(13-9-19)21-6-2-3-7-21/h4-5,10-11,14-15,19,21H,2-3,6-9,12-13,16-17H2,1H3
• InChIKey: WNRWZTBRMPTPSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-methyl-N-(3-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51962423
• LogD (pH = 7.4): 1.5448622
• Log P: 4.0464506
• 摩尔折射率: 115.9989 cm^3
• 极化性: 44.44436 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6