1-(2,3-dimethylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 862905
• 分子式: C19H31N3
• 平均质量: 301.46954
• 单一同位素质量: 301.25179801
• SMILES: N1(c2c(c(ccc2)C)C)CCC(NCC2CN(CC2)C)CC1
• Canonical SMILES: CN1CCC(C1)CNC1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C19H31N3/c1-15-5-4-6-19(16(15)2)22-11-8-18(9-12-22)20-13-17-7-10-21(3)14-17/h4-6,17-18,20H,7-14H2,1-3H3
• InChIKey: LZOUWHLTCFHKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]piperidin-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.874327
• LogD (pH = 7.4): -0.8150589
• Log P: 2.8362856
• 摩尔折射率: 96.2947 cm^3
• 极化性: 36.895966 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.72
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4