2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-[4-(3-hydroxypropyl)phenyl]acetic acid

• ChemBase编号: 486155
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(C(=O)O)c2ccc(cc2)CCCO)CCN(C2CCCCC2)CCC1
• Canonical SMILES: OCCCc1ccc(cc1)C(N1CCCN(CC1)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C22H34N2O3/c25-17-4-6-18-9-11-19(12-10-18)21(22(26)27)24-14-5-13-23(15-16-24)20-7-2-1-3-8-20/h9-12,20-21,25H,1-8,13-17H2,(H,26,27)
• InChIKey: QPQQYOHWXBCWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-[4-(3-hydroxypropyl)phenyl]acetic acid
• IUPAC传统名: (4-cyclohexyl-1,4-diazepan-1-yl)[4-(3-hydroxypropyl)phenyl]acetic acid
• 别名: (4-cyclohexyl-1,4-diazepan-1-yl)[4-(3-hydroxypropyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.5930938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0536075
• LogD (pH = 7.4): 0.52960646
• Log P: 0.53971606
• 摩尔折射率: 108.5322 cm^3
• 极化性: 42.4354 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -6.91
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7