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

• ChemBase编号: 497583
• 分子式: C24H34N4OS
• 平均质量: 426.61796
• 单一同位素质量: 426.24533273
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1csc(n1)C(C)C)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N4OS/c1-18(2)23-26-22(17-30-23)24(29)28(16-20-6-5-11-25-14-20)15-19-9-12-27(13-10-19)21-7-3-4-8-21/h5-6,11,14,17-19,21H,3-4,7-10,12-13,15-16H2,1-2H3
• InChIKey: RPYOGSGOAXASSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5045501
• LogD (pH = 7.4): 1.5297893
• Log P: 4.031378
• 摩尔折射率: 122.5463 cm^3
• 极化性: 47.251404 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.75
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6