N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-(2-chlorophenyl)ethyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 561970
• 分子式: C27H29ClN2O4
• 平均质量: 480.98316
• 单一同位素质量: 480.1815851
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)C)c1occc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1ccccc1Cl)C)c1ccco1
• InChI: InChI=1S/C27H29ClN2O4/c1-29(27(31)25-7-4-14-32-25)23(16-21-5-2-3-6-22(21)28)20-10-12-30(13-11-20)17-19-8-9-24-26(15-19)34-18-33-24/h2-9,14-15,20,23H,10-13,16-18H2,1H3
• InChIKey: DIAYNXRUNGISAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2513273
• LogD (pH = 7.4): 4.0247273
• Log P: 4.8435445
• 摩尔折射率: 131.8119 cm^3
• 极化性: 50.926403 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 4.4
• LOG S: -4.01
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7