4-[3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 609187
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H34N2O2/c1-22(2,26)12-11-18-7-5-8-19(17-18)21(25)24-14-6-13-23(15-16-24)20-9-3-4-10-20/h5,7-8,17,20,26H,3-4,6,9-16H2,1-2H3
• InChIKey: KJHMZVUUIIZLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[3-(4-cyclopentyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-{3-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.054408457
• LogD (pH = 7.4): 1.6958159
• Log P: 3.1960511
• 摩尔折射率: 107.4874 cm^3
• 极化性: 41.397186 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.02
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5