N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 411791
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: c1(C(=O)N(CC2CN(C3CCCCC3)CCC2)Cc2cnccc2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C23H32N4OS/c1-18-22(29-17-25-18)23(28)27(14-19-7-5-11-24-13-19)16-20-8-6-12-26(15-20)21-9-3-2-4-10-21/h5,7,11,13,17,20-21H,2-4,6,8-10,12,14-16H2,1H3
• InChIKey: HYMMYNIPDQHAGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-4-methyl-N-(3-pyridinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48752618
• LogD (pH = 7.4): 0.553659
• Log P: 3.0288754
• 摩尔折射率: 118.154 cm^3
• 极化性: 45.412582 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: 2.97
• LOG S: -3.36
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6