ethyl 4-(cyclopropylmethyl)-1-(naphthalene-1-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 322936
• 分子式: C23H27NO3
• 平均质量: 365.46538
• 单一同位素质量: 365.19909373
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2CC2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cccc2c1cccc2)CC1CC1
• InChI: InChI=1S/C23H27NO3/c1-2-27-22(26)23(16-17-10-11-17)12-14-24(15-13-23)21(25)20-9-5-7-18-6-3-4-8-19(18)20/h3-9,17H,2,10-16H2,1H3
• InChIKey: PTSCWMWHGHQMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-(naphthalene-1-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-(naphthalene-1-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-(1-naphthoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1049724
• LogD (pH = 7.4): 4.1049724
• Log P: 4.1049724
• 摩尔折射率: 105.729 cm^3
• 极化性: 42.083927 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.46
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4