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

• ChemBase编号: 391413
• 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(CC(c3ccccc3)C)CC1)O)cc2
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C29H37N3O3/c1-22(23-7-4-3-5-8-23)21-31-15-11-29(34,12-16-31)25-9-10-26-24(19-25)20-27(35-26)28(33)32-14-6-13-30(2)17-18-32/h3-5,7-10,19-20,22,34H,6,11-18,21H2,1-2H3
• InChIKey: OEGHOEKNSZFVMN-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-(2-phenylpropyl)piperidin-4-ol
• IUPAC传统名: 4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]-1-(2-phenylpropyl)piperidin-4-ol
• 别名: 4-{2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1-benzofuran-5-yl}-1-(2-phenylpropyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.9170065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5182633
• LogD (pH = 7.4): 0.5209099
• Log P: 2.8187742
• 摩尔折射率: 140.5597 cm^3
• 极化性: 55.07477 Å^3
• 极化表面积: 60.16 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.7
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5