1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 451219
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCCN(CC1)C1CCCC1)O
• InChI: InChI=1S/C19H28N2O3/c1-24-17-9-7-15(8-10-17)18(22)19(23)21-12-4-11-20(13-14-21)16-5-2-3-6-16/h7-10,16,18,22H,2-6,11-14H2,1H3
• InChIKey: MZWRALPKIIUUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-hydroxy-2-(4-methoxyphenyl)ethanone
• 别名: 2-(4-cyclopentyl-1,4-diazepan-1-yl)-1-(4-methoxyphenyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.4580145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4588928
• LogD (pH = 7.4): 0.20967095
• Log P: 1.6403551
• 摩尔折射率: 94.1113 cm^3
• 极化性: 36.834408 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.77
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4