N-[2-(2-chlorophenyl)-1-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 837676
• 分子式: C23H31ClN2O2
• 平均质量: 402.95744
• 单一同位素质量: 402.20740592
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(CC1)CC(C)C)C)c1occc1
• Canonical SMILES: CC(CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl)C
• InChI: InChI=1S/C23H31ClN2O2/c1-17(2)16-26-12-10-18(11-13-26)21(15-19-7-4-5-8-20(19)24)25(3)23(27)22-9-6-14-28-22/h4-9,14,17-18,21H,10-13,15-16H2,1-3H3
• InChIKey: HZKGACZSZIMMQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-1-[1-(2-methylpropyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• 别名: N-[2-(2-chlorophenyl)-1-(1-isobutyl-4-piperidinyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3216239
• LogD (pH = 7.4): 2.4846213
• Log P: 4.740141
• 摩尔折射率: 115.1766 cm^3
• 极化性: 44.38471 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.28
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6