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

• ChemBase编号: 451047
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: n1c(scc1C)CNC(=O)C1CN(C2CCN(CC2)C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1scc(n1)C
• InChI: InChI=1S/C19H32N4OS/c1-14(2)22-9-6-17(7-10-22)23-8-4-5-16(12-23)19(24)20-11-18-21-15(3)13-25-18/h13-14,16-17H,4-12H2,1-3H3,(H,20,24)
• InChIKey: DEQZTABFUSGLBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.576917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3083153
• LogD (pH = 7.4): -1.8158221
• Log P: 1.2239126
• 摩尔折射率: 103.2929 cm^3
• 极化性: 40.288147 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: 1.68
• LOG S: -2.56
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4