N-[2-(2-chlorophenyl)-1-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 711297
• 分子式: C27H31ClN2O3
• 平均质量: 466.99964
• 单一同位素质量: 466.20232054
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2c(OC)cccc2)CC1)C)c1occc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C27H31ClN2O3/c1-29(27(31)26-12-7-17-33-26)24(18-21-8-3-5-10-23(21)28)20-13-15-30(16-14-20)19-22-9-4-6-11-25(22)32-2/h3-12,17,20,24H,13-16,18-19H2,1-2H3
• InChIKey: AIBQAKRQKMMPLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.289539
• LogD (pH = 7.4): 4.056683
• Log P: 5.0626397
• 摩尔折射率: 132.5082 cm^3
• 极化性: 50.969624 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.7
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7