N,N-dimethyl-4-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 327192
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(N1CCC(C(=O)N2CC(Cc3c4c(ccc3)cccc4)OCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C24H31N3O3/c1-25(2)24(29)26-12-10-19(11-13-26)23(28)27-14-15-30-21(17-27)16-20-8-5-7-18-6-3-4-9-22(18)20/h3-9,19,21H,10-17H2,1-2H3
• InChIKey: HDRDNYJQKRQHRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-{[2-(1-naphthylmethyl)-4-morpholinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0882676
• LogD (pH = 7.4): 2.0882683
• Log P: 2.0882683
• 摩尔折射率: 117.2894 cm^3
• 极化性: 46.399464 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.2
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3