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

• ChemBase编号: 509170
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c1(nc(cs1)CNC(=O)C1CN(CC(=O)N)CCC1)N1CCCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C16H25N5O2S/c17-14(22)10-20-5-3-4-12(9-20)15(23)18-8-13-11-24-16(19-13)21-6-1-2-7-21/h11-12H,1-10H2,(H2,17,22)(H,18,23)
• InChIKey: GSIKRGNWRWVFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.037644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8562324
• LogD (pH = 7.4): -0.20459963
• Log P: 0.16979083
• 摩尔折射率: 93.5834 cm^3
• 极化性: 35.7221 Å^3
• 极化表面积: 91.56 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: 4
• 质子供体: 2
• Log P: -1.23
• LOG S: -2.02
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6