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

• ChemBase编号: 390946
• 分子式: C23H33N3
• 平均质量: 351.52822
• 单一同位素质量: 351.26744807
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(Cc2cnccc2)CCC)CC1
• Canonical SMILES: CCCN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H33N3/c1-3-13-26(18-22-8-6-12-24-16-22)17-21-10-14-25(15-11-21)19-23-9-5-4-7-20(23)2/h4-9,12,16,21H,3,10-11,13-15,17-19H2,1-2H3
• InChIKey: GSBDJZKERJKFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(propyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(propyl)(pyridin-3-ylmethyl)amine
• 别名: 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): -2.4994748
• LogD (pH = 7.4): -0.06957883
• Log P: 4.301602
• 摩尔折射率: 111.6393 cm^3
• 极化性: 43.44833 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: 4.45
• LOG S: -2.75
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6