1-[({[3-(pyrrolidin-1-yl)phenyl]methyl}carbamoyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 523113
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(c2cc(CNC(=O)CN3CCC(C(=O)N)CC3)ccc2)CCCC1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C19H28N4O2/c20-19(25)16-6-10-22(11-7-16)14-18(24)21-13-15-4-3-5-17(12-15)23-8-1-2-9-23/h3-5,12,16H,1-2,6-11,13-14H2,(H2,20,25)(H,21,24)
• InChIKey: GSQGAWOCIURBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({[3-(pyrrolidin-1-yl)phenyl]methyl}carbamoyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[({[3-(pyrrolidin-1-yl)phenyl]methyl}carbamoyl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-oxo-2-{[3-(1-pyrrolidinyl)benzyl]amino}ethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.484806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4968053
• LogD (pH = 7.4): 0.21974961
• Log P: 0.5893687
• 摩尔折射率: 99.5779 cm^3
• 极化性: 37.891655 Å^3
• 极化表面积: 78.67 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: 2
• Log P: 0.47
• LOG S: -2.11
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6