N-cyclopropyl-1-[1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 645423
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)sc(nc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cnc(s1)C)NC1CC1
• InChI: InChI=1S/C19H28N4O2S/c1-13-20-11-17(26-13)19(25)22-9-6-16(7-10-22)23-8-2-3-14(12-23)18(24)21-15-4-5-15/h11,14-16H,2-10,12H2,1H3,(H,21,24)
• InChIKey: AEHTZRBAKQMASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(2-methyl-1,3-thiazol-5-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.510219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0182054
• LogD (pH = 7.4): -1.6226
• Log P: 0.3236574
• 摩尔折射率: 101.9721 cm^3
• 极化性: 39.086742 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.87
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4