3-(1-methylpiperidin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 839135
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(nc(cs1)CNC(=O)CCC1N(C)CCCC1)N1CCCC1
• Canonical SMILES: O=C(NCc1csc(n1)N1CCCC1)CCC1CCCCN1C
• InChI: InChI=1S/C17H28N4OS/c1-20-9-3-2-6-15(20)7-8-16(22)18-12-14-13-23-17(19-14)21-10-4-5-11-21/h13,15H,2-12H2,1H3,(H,18,22)
• InChIKey: NGFSQSPFGDBOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 3-(1-methyl-2-piperidinyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.464703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2045581
• LogD (pH = 7.4): 0.07297695
• Log P: 2.1835225
• 摩尔折射率: 94.7999 cm^3
• 极化性: 36.300636 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.18
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6