N,2-dimethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 748105
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: c1(C(=O)N(CC2(N3CCCCC3)CCCCC2)C)sc(nc1)C
• Canonical SMILES: Cc1ncc(s1)C(=O)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C18H29N3OS/c1-15-19-13-16(23-15)17(22)20(2)14-18(9-5-3-6-10-18)21-11-7-4-8-12-21/h13H,3-12,14H2,1-2H3
• InChIKey: UXBQISLQWWWKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N,2-dimethyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40708503
• LogD (pH = 7.4): 1.2009305
• Log P: 2.777585
• 摩尔折射率: 95.4279 cm^3
• 极化性: 36.72619 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.72
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4