3-(4-methylphenyl)-3-{[1-(pyrimidin-2-yl)piperidin-4-yl]amino}propan-1-ol

• ChemBase编号: 453382
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(N2CCC(NC(c3ccc(cc3)C)CCO)CC2)ncccn1
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N4O/c1-15-3-5-16(6-4-15)18(9-14-24)22-17-7-12-23(13-8-17)19-20-10-2-11-21-19/h2-6,10-11,17-18,22,24H,7-9,12-14H2,1H3
• InChIKey: BOMHKQWKQBAWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-3-{[1-(pyrimidin-2-yl)piperidin-4-yl]amino}propan-1-ol
• IUPAC传统名: 3-(4-methylphenyl)-3-{[1-(pyrimidin-2-yl)piperidin-4-yl]amino}propan-1-ol
• 别名: 3-(4-methylphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.912559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0355366
• LogD (pH = 7.4): 0.015526271
• Log P: 2.147843
• 摩尔折射率: 97.735 cm^3
• 极化性: 37.187057 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.02
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6