N-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-methyl-1-(3-phenylpropyl)piperidin-3-amine

• ChemBase编号: 371584
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(ncc(CN(C2CN(CCCc3ccccc3)CCC2)C)cn1)CCOC
• Canonical SMILES: COCCc1ncc(cn1)CN(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C23H34N4O/c1-26(18-21-16-24-23(25-17-21)12-15-28-2)22-11-7-14-27(19-22)13-6-10-20-8-4-3-5-9-20/h3-5,8-9,16-17,22H,6-7,10-15,18-19H2,1-2H3
• InChIKey: UTGKRZSAPZGMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-methyl-1-(3-phenylpropyl)piperidin-3-amine
• IUPAC传统名: N-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-methyl-1-(3-phenylpropyl)piperidin-3-amine
• 别名: N-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-N-methyl-1-(3-phenylpropyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30528107
• LogD (pH = 7.4): 1.212071
• Log P: 3.3049452
• 摩尔折射率: 116.2411 cm^3
• 极化性: 44.95423 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.38
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9