N-cyclopropyl-1-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 852894
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: c1(CC(=O)N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1)Cc1sc(nc1C)C
• InChI: InChI=1S/C21H32N4O2S/c1-14-19(28-15(2)22-14)13-20(26)25-11-7-18(8-12-25)24-9-5-16(6-10-24)21(27)23-17-3-4-17/h16-18H,3-13H2,1-2H3,(H,23,27)
• InChIKey: MJDKFMZEZSIBTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0320818
• LogD (pH = 7.4): -1.5734106
• Log P: 0.2792855
• 摩尔折射率: 110.769 cm^3
• 极化性: 42.866985 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -3.6
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5