N-(3-methoxypropyl)-1-methyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-amine

• ChemBase编号: 687983
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(ncc(CN(C2CCN(CC2)C)CCCOC)cn1)c1cc(ccc1)C
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C22H32N4O/c1-18-6-4-7-20(14-18)22-23-15-19(16-24-22)17-26(10-5-13-27-3)21-8-11-25(2)12-9-21/h4,6-7,14-16,21H,5,8-13,17H2,1-3H3
• InChIKey: LHKHJKLDTCWCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-amine
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-amine
• 别名: N-(3-methoxypropyl)-1-methyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-amine

理论计算性质

JChem

• Log P: 2.818003
• 摩尔折射率: 123.0773 cm^3
• 极化性: 43.885296 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0031571
• LogD (pH = 7.4): 0.70064366

Provided by Chembridge

• Log P: 2.41
• LOG S: -2.94
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0