2-methyl-4-{3-[4-(pyridin-4-yl)-1,4-diazepane-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 790869
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N1CCN(c2ccncc2)CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCN(CC1)c1ccncc1
• InChI: InChI=1S/C22H29N3O2/c1-22(2,27)10-7-18-5-3-6-19(17-18)21(26)25-14-4-13-24(15-16-25)20-8-11-23-12-9-20/h3,5-6,8-9,11-12,17,27H,4,7,10,13-16H2,1-2H3
• InChIKey: OFZWZSMSYAXNGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(pyridin-4-yl)-1,4-diazepane-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[4-(pyridin-4-yl)-1,4-diazepane-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[4-(4-pyridinyl)-1,4-diazepan-1-yl]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): 1.5318066
• LogD (pH = 7.4): 1.6771051
• Log P: 2.5147972
• 摩尔折射率: 109.4158 cm^3
• 极化性: 41.218437 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.13
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5