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

• ChemBase编号: 502144
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(nc(cs1)CNC(=O)C1CCN(CC1)CCOC)N1CCCC1
• Canonical SMILES: COCCN1CCC(CC1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H28N4O2S/c1-23-11-10-20-8-4-14(5-9-20)16(22)18-12-15-13-24-17(19-15)21-6-2-3-7-21/h13-14H,2-12H2,1H3,(H,18,22)
• InChIKey: XNRLFYDPXBYWHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7924181
• LogD (pH = 7.4): -0.11703441
• Log P: 1.2958672
• 摩尔折射率: 96.8741 cm^3
• 极化性: 37.014664 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.74
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7