1-(furan-3-ylmethyl)-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase编号: 664601
• 分子式: C31H34N2O4
• 平均质量: 498.61266
• 单一同位素质量: 498.25185758
• SMILES: c1(C(=O)N2CCC(c3ccccc3)CCC2)oc2c(c1)cc(C1(CCN(Cc3cocc3)CC1)O)cc2
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccoc1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C31H34N2O4/c34-30(33-14-4-7-25(10-15-33)24-5-2-1-3-6-24)29-20-26-19-27(8-9-28(26)37-29)31(35)12-16-32(17-13-31)21-23-11-18-36-22-23/h1-3,5-6,8-9,11,18-20,22,25,35H,4,7,10,12-17,21H2
• InChIKey: FOKFSGPNGGAWGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-[2-(4-phenylazepane-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• 别名: 1-(3-furylmethyl)-4-{2-[(4-phenyl-1-azepanyl)carbonyl]-1-benzofuran-5-yl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.91695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5587898
• LogD (pH = 7.4): 3.3305397
• Log P: 4.114064
• 摩尔折射率: 144.3176 cm^3
• 极化性: 56.383854 Å^3
• 极化表面积: 70.06 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: 4.3
• LOG S: -6.42
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 5