dimethyl({2-[(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)oxy]ethyl})amine

• ChemBase编号: 589403
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(ncc(CN2CCC(CC2)OCCN(C)C)cn1)N1CCCCC1
• Canonical SMILES: CN(CCOC1CCN(CC1)Cc1cnc(nc1)N1CCCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-22(2)12-13-25-18-6-10-23(11-7-18)16-17-14-20-19(21-15-17)24-8-4-3-5-9-24/h14-15,18H,3-13,16H2,1-2H3
• InChIKey: KEZBBZVCDYOKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)oxy]ethyl})amine
• IUPAC传统名: dimethyl({2-[(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)oxy]ethyl})amine
• 别名: N,N-dimethyl-2-({1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl}oxy)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.78419
• LogD (pH = 7.4): -0.40663567
• Log P: 1.6081588
• 摩尔折射率: 104.2762 cm^3
• 极化性: 39.58571 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.68
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7