N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 828682
• 分子式: C24H28N4OS
• 平均质量: 420.57032
• 单一同位素质量: 420.19838254
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)ncsc1
• Canonical SMILES: O=C(c1ncsc1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H28N4OS/c1-19-5-2-3-7-22(19)16-27-11-8-20(9-12-27)14-28(15-21-6-4-10-25-13-21)24(29)23-17-30-18-26-23/h2-7,10,13,17-18,20H,8-9,11-12,14-16H2,1H3
• InChIKey: AVOBGPDECDEVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-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): 0.18326631
• LogD (pH = 7.4): 1.7387735
• Log P: 3.5479834
• 摩尔折射率: 122.1448 cm^3
• 极化性: 46.52684 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: 2.94
• LOG S: -3.35
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7