4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]-1-[(4-methylphenyl)methyl]piperidin-4-ol

• ChemBase编号: 703067
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: c1(C(=O)N2CCN(CCC2)C)oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(cc1)C)O)cc2
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C28H35N3O3/c1-21-4-6-22(7-5-21)20-30-14-10-28(33,11-15-30)24-8-9-25-23(18-24)19-26(34-25)27(32)31-13-3-12-29(2)16-17-31/h4-9,18-19,33H,3,10-17,20H2,1-2H3
• InChIKey: WSOKGSCOROMBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]-1-[(4-methylphenyl)methyl]piperidin-4-ol
• IUPAC传统名: 4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]-1-[(4-methylphenyl)methyl]piperidin-4-ol
• 别名: 1-(4-methylbenzyl)-4-{2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1-benzofuran-5-yl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3695087
• LogD (pH = 7.4): 0.96416736
• Log P: 2.6785617
• 摩尔折射率: 136.3743 cm^3
• 极化性: 53.227745 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.52
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4