1-ethyl-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-4-amine

• ChemBase编号: 720503
• 分子式: C20H33N3
• 平均质量: 315.49612
• 单一同位素质量: 315.26744807
• SMILES: N(Cc1c(CN2CCCC2)cccc1)(C1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C20H33N3/c1-3-22-14-10-20(11-15-22)21(2)16-18-8-4-5-9-19(18)17-23-12-6-7-13-23/h4-5,8-9,20H,3,6-7,10-17H2,1-2H3
• InChIKey: XDNVPPILRJAKGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-ethyl-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidin-4-amine
• 别名: 1-ethyl-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.859999
• LogD (pH = 7.4): -1.9252368
• Log P: 2.6454508
• 摩尔折射率: 100.8841 cm^3
• 极化性: 39.297855 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.04
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6