N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-oxo-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 489845
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C1(C(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)c2c(C(=O)C1)cccc2
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)C1CC(=O)c2c1cccc2)C
• InChI: InChI=1S/C26H32N2O3/c1-27(26(30)23-17-24(29)22-9-5-4-8-21(22)23)18-19-11-14-28(15-12-19)16-13-20-7-3-6-10-25(20)31-2/h3-10,19,23H,11-18H2,1-2H3
• InChIKey: HKRKLXLQIXIKMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-oxo-1,2-dihydroindene-1-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-oxo-1-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.357717
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45849773
• LogD (pH = 7.4): 2.231614
• Log P: 3.04258
• 摩尔折射率: 123.6811 cm^3
• 极化性: 47.633663 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6