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

• ChemBase编号: 516548
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: c1(C(=O)N2CCN(CCC2)C)oc2c(c1)cc(C1(CCN(C/C(=C/c3ccccc3)/C)CC1)O)cc2
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C30H37N3O3/c1-23(19-24-7-4-3-5-8-24)22-32-15-11-30(35,12-16-32)26-9-10-27-25(20-26)21-28(36-27)29(34)33-14-6-13-31(2)17-18-33/h3-5,7-10,19-21,35H,6,11-18,22H2,1-2H3/b23-19+
• InChIKey: VPVRFNJUAANRSY-FCDQGJHFSA-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-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-ol
• IUPAC传统名: 4-[2-(4-methyl-1,4-diazepane-1-carbonyl)-1-benzofuran-5-yl]-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-ol
• 别名: 4-{2-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-1-benzofuran-5-yl}-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9193437
• LogD (pH = 7.4): 1.455542
• Log P: 3.0184171
• 摩尔折射率: 145.9337 cm^3
• 极化性: 56.836853 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: 3.32
• LOG S: -4.97
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5