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

• ChemBase编号: 337589
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: N(C(=O)c1sccc1)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1cccs1)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H29N3OS/c26-22(21-8-4-14-27-21)25(17-19-5-3-11-23-15-19)16-18-9-12-24(13-10-18)20-6-1-2-7-20/h3-5,8,11,14-15,18,20H,1-2,6-7,9-10,12-13,16-17H2
• InChIKey: PQGNAVIVKIHYJK-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-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)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): 0.006202871
• LogD (pH = 7.4): 1.0314409
• Log P: 3.533029
• 摩尔折射率: 110.9577 cm^3
• 极化性: 42.686687 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: -3.63
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6