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

• ChemBase编号: 578714
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: n1c(scc1C)CNC(=O)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C17H28N4OS/c1-13-12-23-16(19-13)10-18-17(22)14-4-3-7-21(11-14)15-5-8-20(2)9-6-15/h12,14-15H,3-11H2,1-2H3,(H,18,22)
• InChIKey: VCCDBJIHOWWBSO-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-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: 1'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.760031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.665528
• LogD (pH = 7.4): -2.4206645
• Log P: 0.45052966
• 摩尔折射率: 94.1255 cm^3
• 极化性: 36.609127 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.9
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4