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

• ChemBase编号: 407393
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: c1(C(=O)N2CCN(CCC2)C)oc2c(c1)cc(C1(CCN(CC1)CCC(c1oc(cc1)C)C)O)cc2
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C29H39N3O4/c1-21(25-7-5-22(2)35-25)9-14-31-15-10-29(34,11-16-31)24-6-8-26-23(19-24)20-27(36-26)28(33)32-13-4-12-30(3)17-18-32/h5-8,19-21,34H,4,9-18H2,1-3H3
• InChIKey: BRFSIQKTFRHIPN-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-(5-methylfuran-2-yl)butyl]piperidin-4-ol
• IUPAC传统名: 4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]-1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-ol
• 别名: 4-{2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1-benzofuran-5-yl}-1-[3-(5-methyl-2-furyl)butyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.793396
• LogD (pH = 7.4): 0.471591
• Log P: 2.3672435
• 摩尔折射率: 142.8553 cm^3
• 极化性: 55.526188 Å^3
• 极化表面积: 73.3 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: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.34
• 极化表面积: 73.3 Å^2
• 可自由旋转的化学键: 6