methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl][2-methyl-2-(piperidin-1-yl)propyl]amine

• ChemBase编号: 778990
• 分子式: C20H33N3
• 平均质量: 315.49612
• 单一同位素质量: 315.26744807
• SMILES: N1(Cc2c(C1)ccc(c2)CN(CC(N1CCCCC1)(C)C)C)C
• Canonical SMILES: CN(CC(N1CCCCC1)(C)C)Cc1ccc2c(c1)CN(C2)C
• InChI: InChI=1S/C20H33N3/c1-20(2,23-10-6-5-7-11-23)16-22(4)13-17-8-9-18-14-21(3)15-19(18)12-17/h8-9,12H,5-7,10-11,13-16H2,1-4H3
• InChIKey: APXADFUEVLTFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl][2-methyl-2-(piperidin-1-yl)propyl]amine
• IUPAC传统名: methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl][2-methyl-2-(piperidin-1-yl)propyl]amine
• 别名: N,2-dimethyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-2-piperidin-1-ylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8768215
• LogD (pH = 7.4): 0.09901275
• Log P: 3.173429
• 摩尔折射率: 100.9161 cm^3
• 极化性: 39.292694 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.12
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5