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

• ChemBase编号: 438638
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)c(nc(s1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1sc(nc1C)C)NC1CC1
• InChI: InChI=1S/C20H30N4O2S/c1-13-18(27-14(2)21-13)20(26)23-10-7-17(8-11-23)24-9-3-4-15(12-24)19(25)22-16-5-6-16/h15-17H,3-12H2,1-2H3,(H,22,25)
• InChIKey: HIWQOFRZYWNPMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.537095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8934414
• LogD (pH = 7.4): -1.5123246
• Log P: 0.45502755
• 摩尔折射率: 106.5636 cm^3
• 极化性: 40.839188 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: 0.01
• LOG S: -3.37
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4