ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 751135
• 分子式: C23H33N3
• 平均质量: 351.52822
• 单一同位素质量: 351.26744807
• SMILES: N1(CCc2c(C)cccc2)CCC(CN(Cc2cnccc2)CC)CC1
• Canonical SMILES: CCN(Cc1cccnc1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H33N3/c1-3-25(19-22-8-6-13-24-17-22)18-21-10-14-26(15-11-21)16-12-23-9-5-4-7-20(23)2/h4-9,13,17,21H,3,10-12,14-16,18-19H2,1-2H3
• InChIKey: ODOZRCASVMSFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• 别名: N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-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): -2.5018928
• LogD (pH = 7.4): 0.24731882
• Log P: 4.067741
• 摩尔折射率: 111.8703 cm^3
• 极化性: 43.37025 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -2.82
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7