1-(1-ethylpiperidin-4-yl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine

• ChemBase编号: 743451
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCCC(C1)C(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C24H32N2O2/c1-3-25-13-10-22(11-14-25)26-12-4-5-21(17-26)24(27)20-7-6-19-16-23(28-2)9-8-18(19)15-20/h6-9,15-16,21-22H,3-5,10-14,17H2,1-2H3
• InChIKey: IRZBXVLLMGKHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpiperidin-4-yl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• IUPAC传统名: 1-(1-ethylpiperidin-4-yl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine
• 别名: (1'-ethyl-1,4'-bipiperidin-3-yl)(6-methoxy-2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.421862
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1458234
• LogD (pH = 7.4): 1.3916074
• Log P: 3.3888462
• 摩尔折射率: 115.1462 cm^3
• 极化性: 46.000008 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -2.71
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3