2-methyl-4-{4-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 500672
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C23H36N2O3/c1-23(2,27)12-11-19-7-9-20(10-8-19)22(26)25-15-6-16-28-21(18-25)17-24-13-4-3-5-14-24/h7-10,21,27H,3-6,11-18H2,1-2H3
• InChIKey: IVNYYEWEPGCGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[2-(1-piperidinylmethyl)-1,4-oxazepan-4-yl]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): -0.2008379
• LogD (pH = 7.4): 1.5436561
• Log P: 2.704507
• 摩尔折射率: 113.9299 cm^3
• 极化性: 43.926483 Å^3
• 极化表面积: 53.01 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: 1.94
• LOG S: -3.69
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6