methyl 1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 472767
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C19H23NO4/c1-11-5-6-15-13(3)17(24-16(15)12(11)2)18(21)20-9-7-14(8-10-20)19(22)23-4/h5-6,14H,7-10H2,1-4H3
• InChIKey: KEOBNXGBHPBAHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate
• 别名: methyl 1-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Log P: 3.1096315
• 摩尔折射率: 91.923 cm^3
• 极化性: 35.764683 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1096315
• LogD (pH = 7.4): 3.1096315

Provided by Chembridge

• Log P: 2.67
• LOG S: -4.85
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0