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

• ChemBase编号: 348925
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)ncsc1
• Canonical SMILES: O=C(c1cscn1)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H28N4OS/c26-21(20-15-27-16-23-20)25(14-18-4-3-9-22-12-18)13-17-7-10-24(11-8-17)19-5-1-2-6-19/h3-4,9,12,15-17,19H,1-2,5-8,10-11,13-14H2
• InChIKey: VLYGUFYFZRNYPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-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): -0.8620354
• LogD (pH = 7.4): 0.16320252
• Log P: 2.6647909
• 摩尔折射率: 108.9042 cm^3
• 极化性: 41.810955 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.96
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6