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

• ChemBase编号: 490759
• 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)CCC1CN(CCC1)C)N1CCCC1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H28N4OS/c1-20-8-4-5-14(12-20)6-7-16(22)18-11-15-13-23-17(19-15)21-9-2-3-10-21/h13-14H,2-12H2,1H3,(H,18,22)
• InChIKey: UDAIEVWUXXNXEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.465427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1900924
• LogD (pH = 7.4): 0.359345
• Log P: 2.0539665
• 摩尔折射率: 94.9297 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: 0.5
• LOG S: -2.08
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6