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

• ChemBase编号: 706638
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: N1(CCC(CN(Cc2ncccc2)CCc2ccccc2)CC1)C
• Canonical SMILES: CN1CCC(CC1)CN(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C21H29N3/c1-23-14-10-20(11-15-23)17-24(18-21-9-5-6-13-22-21)16-12-19-7-3-2-4-8-19/h2-9,13,20H,10-12,14-18H2,1H3
• InChIKey: WRUFFECFPCIQBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8643422
• LogD (pH = 7.4): 0.28042376
• Log P: 3.2789834
• 摩尔折射率: 101.5583 cm^3
• 极化性: 39.75847 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: 3.25
• LOG S: -2.22
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7