(2R)-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-cyclohexyl-2-hydroxyethan-1-one

• ChemBase编号: 491403
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: C(=O)(N1CCN(c2ncc(cc2)Cl)CC1)[C@@H](C1CCCCC1)O
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)[C@@H](C1CCCCC1)O
• InChI: InChI=1S/C17H24ClN3O2/c18-14-6-7-15(19-12-14)20-8-10-21(11-9-20)17(23)16(22)13-4-2-1-3-5-13/h6-7,12-13,16,22H,1-5,8-11H2/t16-/m1/s1
• InChIKey: ITYQBNAMHSBAIO-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-cyclohexyl-2-hydroxyethan-1-one
• IUPAC传统名: (2R)-1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-cyclohexyl-2-hydroxyethanone
• 别名: (1R)-2-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-1-cyclohexyl-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.929083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6129131
• LogD (pH = 7.4): 2.6447017
• Log P: 2.645125
• 摩尔折射率: 90.9618 cm^3
• 极化性: 34.93976 Å^3
• 极化表面积: 56.67 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: 2.6
• LOG S: -3.88
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3