2-(3-chlorophenyl)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-hydroxyethan-1-one

• ChemBase编号: 684275
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N1CCCN(CC1)C1CCCC1)O
• InChI: InChI=1S/C18H25ClN2O2/c19-15-6-3-5-14(13-15)17(22)18(23)21-10-4-9-20(11-12-21)16-7-1-2-8-16/h3,5-6,13,16-17,22H,1-2,4,7-12H2
• InChIKey: RYAMFSLNIYWPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-hydroxyethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-hydroxyethanone
• 别名: 1-(3-chlorophenyl)-2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.3683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68311435
• LogD (pH = 7.4): 0.99338984
• Log P: 2.402071
• 摩尔折射率: 92.4529 cm^3
• 极化性: 36.184887 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3