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

• ChemBase编号: 560154
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: N1(CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)C(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C25H34N2O2/c1-3-12-26-14-10-23(11-15-26)27-13-4-5-22(18-27)25(28)21-7-6-20-17-24(29-2)9-8-19(20)16-21/h6-9,16-17,22-23H,3-5,10-15,18H2,1-2H3
• InChIKey: UDWOYAXVCGRDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxynaphthalene-2-carbonyl)-1-(1-propylpiperidin-4-yl)piperidine
• IUPAC传统名: 3-(6-methoxynaphthalene-2-carbonyl)-1-(1-propylpiperidin-4-yl)piperidine
• 别名: (6-methoxy-2-naphthyl)(1'-propyl-1,4'-bipiperidin-3-yl)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): -0.8571528
• LogD (pH = 7.4): 1.7918199
• Log P: 3.9113686
• 摩尔折射率: 119.6702 cm^3
• 极化性: 47.84656 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -3.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3