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

• ChemBase编号: 847981
• 分子式: C30H39N3O3
• 平均质量: 489.64896
• 单一同位素质量: 489.29914212
• SMILES: c1(C(=O)N2CCN(CCC2)C)oc2c(c1)cc(C1(CCN(CC1)CCC(c1ccccc1)C)O)cc2
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)CCC(c1ccccc1)C
• InChI: InChI=1S/C30H39N3O3/c1-23(24-7-4-3-5-8-24)11-16-32-17-12-30(35,13-18-32)26-9-10-27-25(21-26)22-28(36-27)29(34)33-15-6-14-31(2)19-20-33/h3-5,7-10,21-23,35H,6,11-20H2,1-2H3
• InChIKey: LJQDGBPUDDXDFC-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-phenylbutyl)piperidin-4-ol
• IUPAC传统名: 4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]-1-(3-phenylbutyl)piperidin-4-ol
• 别名: 4-{2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1-benzofuran-5-yl}-1-(3-phenylbutyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.917014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1822364
• LogD (pH = 7.4): 0.78452873
• Log P: 3.1853893
• 摩尔折射率: 145.2377 cm^3
• 极化性: 56.92044 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: 3.45
• LOG S: -5.25
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 6