N-methyl-N-(2-phenylethyl)-1-(pyridin-3-ylmethyl)piperidin-3-amine

• ChemBase编号: 425661
• 分子式: C20H27N3
• 平均质量: 309.44848
• 单一同位素质量: 309.22049788
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)Cc1cnccc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C20H27N3/c1-22(14-11-18-7-3-2-4-8-18)20-10-6-13-23(17-20)16-19-9-5-12-21-15-19/h2-5,7-9,12,15,20H,6,10-11,13-14,16-17H2,1H3
• InChIKey: KWJATDNJKJROQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenylethyl)-1-(pyridin-3-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-methyl-N-(2-phenylethyl)-1-(pyridin-3-ylmethyl)piperidin-3-amine
• 别名: N-methyl-N-(2-phenylethyl)-1-(3-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3976432
• LogD (pH = 7.4): 0.9426632
• Log P: 3.1943135
• 摩尔折射率: 97.0417 cm^3
• 极化性: 37.910774 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 3.46
• LOG S: -1.77
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6