2-[4-(aminomethyl)piperidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 754861
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C1(C(=O)N2CCC(CC2)CN)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: NCC1CCN(CC1)C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H33N3O/c1-27(14-11-20-7-3-2-4-8-20)25(17-22-9-5-6-10-23(22)18-25)24(29)28-15-12-21(19-26)13-16-28/h2-10,21H,11-19,26H2,1H3
• InChIKey: IDNNDIXTDAFTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(aminomethyl)piperidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: 2-[4-(aminomethyl)piperidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)-1,3-dihydroinden-2-amine
• 别名: (2-{[4-(aminomethyl)-1-piperidinyl]carbonyl}-2,3-dihydro-1H-inden-2-yl)methyl(2-phenylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5160947
• LogD (pH = 7.4): -0.1448343
• Log P: 3.334412
• 摩尔折射率: 119.6429 cm^3
• 极化性: 46.629868 Å^3
• 极化表面积: 49.57 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: 3.82
• LOG S: -5.32
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6