4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]-1-(3-phenylpropyl)piperidin-4-ol

• ChemBase编号: 528875
• 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(CC1)CCCc1ccccc1)O)cc2
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C29H37N3O3/c1-30-14-6-16-32(20-19-30)28(33)27-22-24-21-25(10-11-26(24)35-27)29(34)12-17-31(18-13-29)15-5-9-23-7-3-2-4-8-23/h2-4,7-8,10-11,21-22,34H,5-6,9,12-20H2,1H3
• InChIKey: WKHVXQPMWMDHEJ-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-(3-phenylpropyl)piperidin-4-ol
• IUPAC传统名: 4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]-1-(3-phenylpropyl)piperidin-4-ol
• 别名: 4-{2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1-benzofuran-5-yl}-1-(3-phenylpropyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.917003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4086215
• LogD (pH = 7.4): 0.6873243
• Log P: 2.89837
• 摩尔折射率: 140.6891 cm^3
• 极化性: 55.076405 Å^3
• 极化表面积: 60.16 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.95
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 6