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

• ChemBase编号: 481427
• 分子式: C24H35N3
• 平均质量: 365.5548
• 单一同位素质量: 365.28309814
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(Cc2cnccc2)CC(C)C)CC1
• Canonical SMILES: CC(CN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C24H35N3/c1-20(2)16-27(18-23-8-6-12-25-15-23)17-22-10-13-26(14-11-22)19-24-9-5-4-7-21(24)3/h4-9,12,15,20,22H,10-11,13-14,16-19H2,1-3H3
• InChIKey: BKDPNECSSFMWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)(pyridin-3-ylmethyl)amine
• 别名: 2-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1694307
• LogD (pH = 7.4): 0.025257323
• Log P: 4.6665745
• 摩尔折射率: 116.1109 cm^3
• 极化性: 45.295193 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: 4.85
• LOG S: -2.56
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7