[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 513820
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: N1(CCC(CN(Cc2cnccc2)CCc2ccccc2)CC1)C
• Canonical SMILES: CN1CCC(CC1)CN(Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C21H29N3/c1-23-13-9-20(10-14-23)17-24(18-21-8-5-12-22-16-21)15-11-19-6-3-2-4-7-19/h2-8,12,16,20H,9-11,13-15,17-18H2,1H3
• InChIKey: UIOKIJNZWHHESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methylpiperidin-4-yl)methyl](2-phenylethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-methylpiperidin-4-yl)methyl](2-phenylethyl)(pyridin-3-ylmethyl)amine
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5315545
• LogD (pH = 7.4): -0.9905474
• Log P: 3.1975114
• 摩尔折射率: 102.0805 cm^3
• 极化性: 39.757587 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: -1.41
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7