2-[methyl(2-phenylethyl)amino]-N-(piperidin-4-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 822827
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C1(C(=O)NC2CCNCC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NC1CCNCC1)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-27(16-13-19-7-3-2-4-8-19)24(17-20-9-5-6-10-21(20)18-24)23(28)26-22-11-14-25-15-12-22/h2-10,22,25H,11-18H2,1H3,(H,26,28)
• InChIKey: SOACOGNZCIPHPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.630288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9327905
• LogD (pH = 7.4): -0.483936
• Log P: 3.0827157
• 摩尔折射率: 114.7028 cm^3
• 极化性: 44.783928 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.82
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6