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

• ChemBase编号: 852895
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)Cc1csc(n1)C)NC1CC1
• InChI: InChI=1S/C20H30N4O2S/c1-14-21-17(13-27-14)11-19(25)23-9-6-18(7-10-23)24-8-2-3-15(12-24)20(26)22-16-4-5-16/h13,15-16,18H,2-12H2,1H3,(H,22,26)
• InChIKey: MTEQINBJCOTKFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8150496
• LogD (pH = 7.4): -1.4878813
• Log P: 0.5572337
• 摩尔折射率: 105.8674 cm^3
• 极化性: 41.11187 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: 0.55
• LOG S: -2.52
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5