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

• ChemBase编号: 322737
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: C(=O)(c1cscc1)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1ccsc1)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H29N3OS/c26-22(20-9-13-27-17-20)25(16-19-4-3-10-23-14-19)15-18-7-11-24(12-8-18)21-5-1-2-6-21/h3-4,9-10,13-14,17-18,21H,1-2,5-8,11-12,15-16H2
• InChIKey: TWVWEGMYJJQULQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.126237
• LogD (pH = 7.4): 0.89900136
• Log P: 3.4005897
• 摩尔折射率: 111.1736 cm^3
• 极化性: 42.681107 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: 2.96
• LOG S: -3.91
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6