1-{2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carbonyl}piperidine-3-carboxamide

• ChemBase编号: 721985
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: C1(C(=O)N2CC(C(=O)N)CCC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H31N3O2/c1-27(15-13-19-8-3-2-4-9-19)25(16-20-10-5-6-11-21(20)17-25)24(30)28-14-7-12-22(18-28)23(26)29/h2-6,8-11,22H,7,12-18H2,1H3,(H2,26,29)
• InChIKey: PEJGBMVUBDFEFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carbonyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[methyl(2-phenylethyl)amino]-1,3-dihydroindene-2-carbonyl}piperidine-3-carboxamide
• 别名: 1-({2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-2-yl}carbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.281315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24977995
• LogD (pH = 7.4): 2.008554
• Log P: 3.0847092
• 摩尔折射率: 119.4932 cm^3
• 极化性: 46.27613 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 3.36
• LOG S: -2.22
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6