2-{[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}-1-phenylethan-1-ol

• ChemBase编号: 503888
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(NCC(c2ccccc2)O)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCC(c1ccccc1)O
• InChI: InChI=1S/C21H30N4O/c1-3-7-20-23-16(2)14-21(24-20)25-12-10-18(11-13-25)22-15-19(26)17-8-5-4-6-9-17/h4-6,8-9,14,18-19,22,26H,3,7,10-13,15H2,1-2H3
• InChIKey: YWBLDMQXFPFHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}-1-phenylethan-1-ol
• IUPAC传统名: 2-{[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}-1-phenylethanol
• 别名: 2-{[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.120317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1941394
• LogD (pH = 7.4): 1.178435
• Log P: 3.3742528
• 摩尔折射率: 106.6397 cm^3
• 极化性: 40.789536 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.17
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7