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

• ChemBase编号: 426189
• 分子式: C26H32N4
• 平均质量: 400.55908
• 单一同位素质量: 400.26269704
• SMILES: c1(ncc(CN2CC(N(CCc3ccccc3)C)CCC2)cn1)c1c(C)cccc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cnc(nc1)c1ccccc1C)CCc1ccccc1
• InChI: InChI=1S/C26H32N4/c1-21-9-6-7-13-25(21)26-27-17-23(18-28-26)19-30-15-8-12-24(20-30)29(2)16-14-22-10-4-3-5-11-22/h3-7,9-11,13,17-18,24H,8,12,14-16,19-20H2,1-2H3
• InChIKey: RASOROYACSYFHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6177106
• LogD (pH = 7.4): 3.0215507
• Log P: 5.266642
• 摩尔折射率: 136.3152 cm^3
• 极化性: 49.09553 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.07
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7