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

• ChemBase编号: 615702
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C1(C(=O)N2CC(CN)CCC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: NCC1CCCN(C1)C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H33N3O/c1-27(15-13-20-8-3-2-4-9-20)25(16-22-11-5-6-12-23(22)17-25)24(29)28-14-7-10-21(18-26)19-28/h2-6,8-9,11-12,21H,7,10,13-19,26H2,1H3
• InChIKey: ALGSQAOEDCTVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(aminomethyl)piperidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: 2-[3-(aminomethyl)piperidine-1-carbonyl]-N-methyl-N-(2-phenylethyl)-1,3-dihydroinden-2-amine
• 别名: (2-{[3-(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): -2.468276
• LogD (pH = 7.4): 0.003696983
• Log P: 3.375969
• 摩尔折射率: 119.5441 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: 3.78
• LOG S: -5.28
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 6