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

• ChemBase编号: 630190
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-22(2,27)9-8-18-5-3-7-20(15-18)21(26)25-13-11-24(12-14-25)17-19-6-4-10-23-16-19/h3-7,10,15-16,27H,8-9,11-14,17H2,1-2H3
• InChIKey: RHYMSUHBOQALOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4192965
• LogD (pH = 7.4): 2.2545106
• Log P: 2.2881904
• 摩尔折射率: 108.6645 cm^3
• 极化性: 41.608578 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: 0.75
• LOG S: -1.22
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6