1-cyclopropyl-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 729408
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(CC(C(=O)N(Cc2c3c(ccc2)cccc3)CCCO)CCC1=O)C1CC1
• Canonical SMILES: OCCCN(C(=O)C1CCC(=O)N(C1)C1CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H28N2O3/c26-14-4-13-24(15-18-7-3-6-17-5-1-2-8-21(17)18)23(28)19-9-12-22(27)25(16-19)20-10-11-20/h1-3,5-8,19-20,26H,4,9-16H2
• InChIKey: HOIIFBUHKLLAIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-(3-hydroxypropyl)-N-(1-naphthylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.932505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6570685
• LogD (pH = 7.4): 1.6570691
• Log P: 1.6570691
• 摩尔折射率: 108.8888 cm^3
• 极化性: 43.351048 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.54
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7