ethyl 4-(cyclopropylmethyl)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 443863
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C)CC1CC1
• InChI: InChI=1S/C23H29NO4/c1-4-27-22(26)23(14-17-6-7-17)9-11-24(12-10-23)21(25)20-16(3)18-8-5-15(2)13-19(18)28-20/h5,8,13,17H,4,6-7,9-12,14H2,1-3H3
• InChIKey: RMCYARMALSWYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.221463
• LogD (pH = 7.4): 4.221463
• Log P: 4.221463
• 摩尔折射率: 108.0798 cm^3
• 极化性: 42.477226 Å^3
• 极化表面积: 59.75 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: 4.24
• LOG S: -6.08
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4