N-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}-3-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 530365
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CC(CO)CCC1)Nc1ccc(CCC(=O)NC2CC2)cc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1ccc(cc1)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H27N3O3/c23-13-15-2-1-11-22(12-15)19(25)21-17-6-3-14(4-7-17)5-10-18(24)20-16-8-9-16/h3-4,6-7,15-16,23H,1-2,5,8-13H2,(H,20,24)(H,21,25)
• InChIKey: ULYKJLVIFNSEFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}-3-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}-3-(hydroxymethyl)piperidine-1-carboxamide
• 别名: N-{4-[3-(cyclopropylamino)-3-oxopropyl]phenyl}-3-(hydroxymethyl)piperidine-1-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.400956
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1095947
• LogD (pH = 7.4): 1.1095943
• Log P: 1.1095948
• 摩尔折射率: 97.6733 cm^3
• 极化性: 36.98126 Å^3
• 极化表面积: 81.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3
• Log P: -0.08
• LOG S: -2.96
• 极化表面积: 81.67 Å^2