1-{2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carbonyl}piperidine-4-carboxamide

• ChemBase编号: 861998
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: C1(C(=O)N2CCC(C(=O)N)CC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)N1CCC(CC1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C25H31N3O2/c1-27(14-11-19-7-3-2-4-8-19)25(17-21-9-5-6-10-22(21)18-25)24(30)28-15-12-20(13-16-28)23(26)29/h2-10,20H,11-18H2,1H3,(H2,26,29)
• InChIKey: FEIQGLJDYPMVNP-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-4-carboxamide
• IUPAC传统名: 1-{2-[methyl(2-phenylethyl)amino]-1,3-dihydroindene-2-carbonyl}piperidine-4-carboxamide
• 别名: 1-({2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-2-yl}carbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.166882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09386032
• LogD (pH = 7.4): 1.8526323
• Log P: 2.9288018
• 摩尔折射率: 119.6472 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: 2.08
• LOG S: -2.22
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6