N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 725988
• 分子式: C28H30N2O6
• 平均质量: 490.5476
• 单一同位素质量: 490.21038669
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30N2O6/c1-29(28(32)25-7-4-14-34-25)23(16-19-5-3-6-22(15-19)33-2)20-10-12-30(13-11-20)27(31)21-8-9-24-26(17-21)36-18-35-24/h3-9,14-15,17,20,23H,10-13,16,18H2,1-2H3
• InChIKey: CXIFILGTLWLQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylfuran-2-carboxamide
• 别名: N-[1-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4384239
• LogD (pH = 7.4): 3.438424
• Log P: 3.438424
• 摩尔折射率: 133.7994 cm^3
• 极化性: 51.068615 Å^3
• 极化表面积: 81.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.33
• 极化表面积: 81.45 Å^2
• 可自由旋转的化学键: 6