N-(propan-2-yl)-1-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 491305
• 分子式: C22H37N5OS
• 平均质量: 419.62708
• 单一同位素质量: 419.27188183
• SMILES: c1(ncc(s1)CN1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1)N1CCCC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cnc(s1)N1CCCC1)C
• InChI: InChI=1S/C22H37N5OS/c1-17(2)24-21(28)18-5-13-26(14-6-18)19-7-11-25(12-8-19)16-20-15-23-22(29-20)27-9-3-4-10-27/h15,17-19H,3-14,16H2,1-2H3,(H,24,28)
• InChIKey: BUMGVJQPZHKMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• 别名: N-isopropyl-1'-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1982105
• LogD (pH = 7.4): -0.22702444
• Log P: 2.1939993
• 摩尔折射率: 120.7554 cm^3
• 极化性: 46.30127 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.5
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5