N-cyclohexyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]piperidine-1-carboxamide

• ChemBase编号: 552622
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: C(=O)(N1CCC(NC(=O)CCc2c(ncs2)C)CC1)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCN(CC1)C(=O)NC1CCCCC1)CCc1scnc1C
• InChI: InChI=1S/C19H30N4O2S/c1-14-17(26-13-20-14)7-8-18(24)21-16-9-11-23(12-10-16)19(25)22-15-5-3-2-4-6-15/h13,15-16H,2-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: ZFRXIXWBKQKQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-{[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.039662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.337666
• LogD (pH = 7.4): 1.3379959
• Log P: 1.3380002
• 摩尔折射率: 102.7334 cm^3
• 极化性: 39.615677 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.56
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5