3-(4-chlorophenyl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one

• ChemBase编号: 423648
• 分子式: C16H22ClNO3
• 平均质量: 311.80378
• 单一同位素质量: 311.12882125
• SMILES: N1(C(=O)CCc2ccc(Cl)cc2)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClNO3/c17-14-5-2-13(3-6-14)4-7-15(20)18-10-1-8-16(21,12-19)9-11-18/h2-3,5-6,19,21H,1,4,7-12H2
• InChIKey: AHINHYHEFZKSCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
• IUPAC传统名: 3-(4-chlorophenyl)-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
• 别名: 1-[3-(4-chlorophenyl)propanoyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3691057
• LogD (pH = 7.4): 1.3691058
• Log P: 1.3691059
• 摩尔折射率: 82.9378 cm^3
• 极化性: 32.349102 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.8
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4