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

• ChemBase编号: 679305
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C1(C(=O)NCC2CCNCC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCC1CCNCC1)CCc1ccccc1
• InChI: InChI=1S/C25H33N3O/c1-28(16-13-20-7-3-2-4-8-20)25(17-22-9-5-6-10-23(22)18-25)24(29)27-19-21-11-14-26-15-12-21/h2-10,21,26H,11-19H2,1H3,(H,27,29)
• InChIKey: AGCRFJALXVFVRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.768838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4735992
• LogD (pH = 7.4): -0.04144371
• Log P: 3.5433166
• 摩尔折射率: 119.5208 cm^3
• 极化性: 46.629868 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.16
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7