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

• ChemBase编号: 775256
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: c1(C(=O)N2CCN(CCC2)C)oc2c(c1)cc(C1(CCN(Cc3c(cc(cc3)C)C)CC1)O)cc2
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C29H37N3O3/c1-21-5-6-23(22(2)17-21)20-31-13-9-29(34,10-14-31)25-7-8-26-24(18-25)19-27(35-26)28(33)32-12-4-11-30(3)15-16-32/h5-8,17-19,34H,4,9-16,20H2,1-3H3
• InChIKey: QNFAAOIHOGIXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethylphenyl)methyl]-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC传统名: 1-[(2,4-dimethylphenyl)methyl]-4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• 别名: 1-(2,4-dimethylbenzyl)-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: 13.916959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9946032
• LogD (pH = 7.4): 1.2489257
• Log P: 3.191983
• 摩尔折射率: 141.4155 cm^3
• 极化性: 54.993782 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: 3.46
• LOG S: -4.79
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4