2-methyl-4-(4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 599108
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C23H31N3O2/c1-18-5-4-12-24-21(18)17-25-13-15-26(16-14-25)22(27)20-8-6-19(7-9-20)10-11-23(2,3)28/h4-9,12,28H,10-11,13-17H2,1-3H3
• InChIKey: UKMRIQZRCNHLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[4-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3922029
• LogD (pH = 7.4): 2.8717134
• Log P: 2.8830836
• 摩尔折射率: 113.1835 cm^3
• 极化性: 43.37537 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.21
• LOG S: -1.72
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6