2-methyl-4-(4-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 830702
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(Cc2ccncc2)CCN(Cc2ccc(CCC(O)(C)C)cc2)CCC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCCN(CC1)Cc1ccncc1)(O)C
• InChI: InChI=1S/C23H33N3O/c1-23(2,27)11-8-20-4-6-21(7-5-20)18-25-14-3-15-26(17-16-25)19-22-9-12-24-13-10-22/h4-7,9-10,12-13,27H,3,8,11,14-19H2,1-2H3
• InChIKey: HEPPKIVMHJNRCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}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): -0.38402057
• LogD (pH = 7.4): 1.2462317
• Log P: 2.9915545
• 摩尔折射率: 113.2008 cm^3
• 极化性: 44.023273 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 2.02
• LOG S: -1.3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7