1-{4-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 620960
• 分子式: C20H27ClN2O2
• 平均质量: 362.89358
• 单一同位素质量: 362.17610579
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(C2CCN(C(=O)C)CC2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H27ClN2O2/c1-14-12-17(21)5-6-19(14)20(25)16-4-3-9-23(13-16)18-7-10-22(11-8-18)15(2)24/h5-6,12,16,18H,3-4,7-11,13H2,1-2H3
• InChIKey: JOBMAYSEKHQQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: (1'-acetyl-1,4'-bipiperidin-3-yl)(4-chloro-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.557648
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3192556
• LogD (pH = 7.4): 1.4343119
• Log P: 2.544593
• 摩尔折射率: 101.6014 cm^3
• 极化性: 39.232506 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.25
• LOG S: -2.6
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3