[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)(quinolin-2-ylmethyl)amine

• ChemBase编号: 682578
• 分子式: C25H31N3
• 平均质量: 373.53374
• 单一同位素质量: 373.25179801
• SMILES: n1c2c(ccc1CN(CC1CCN(CC1)C)CCc1ccccc1)cccc2
• Canonical SMILES: CN1CCC(CC1)CN(Cc1ccc2c(n1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C25H31N3/c1-27-16-13-22(14-17-27)19-28(18-15-21-7-3-2-4-8-21)20-24-12-11-23-9-5-6-10-25(23)26-24/h2-12,22H,13-20H2,1H3
• InChIKey: UNAUUJASAOSVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methylpiperidin-4-yl)methyl](2-phenylethyl)(quinolin-2-ylmethyl)amine
• IUPAC传统名: [(1-methylpiperidin-4-yl)methyl](2-phenylethyl)(quinolin-2-ylmethyl)amine
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-2-phenyl-N-(2-quinolinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9514985
• LogD (pH = 7.4): 0.9719071
• Log P: 4.65431
• 摩尔折射率: 117.6365 cm^3
• 极化性: 47.371735 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 4.64
• LOG S: -3.34
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7