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

• ChemBase编号: 782523
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: n1c(scc1CNC(=O)C1CN(C2CCN(CC2)C)CCC1)C(C)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H32N4OS/c1-14(2)19-21-16(13-25-19)11-20-18(24)15-5-4-8-23(12-15)17-6-9-22(3)10-7-17/h13-15,17H,4-12H2,1-3H3,(H,20,24)
• InChIKey: KQKKSUNCSDNCQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.328188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4263585
• LogD (pH = 7.4): -1.2074834
• Log P: 1.6940517
• 摩尔折射率: 103.3269 cm^3
• 极化性: 40.288177 Å^3
• 极化表面积: 48.47 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: 1.47
• LOG S: -3.35
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4