1-{4-[3-(4-chlorobenzoyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 404300
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: N1(CC(C(=O)c2ccc(cc2)Cl)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H25ClN2O2/c1-14(23)21-11-8-18(9-12-21)22-10-2-3-16(13-22)19(24)15-4-6-17(20)7-5-15/h4-7,16,18H,2-3,8-13H2,1H3
• InChIKey: FXOQZPXDMJNVQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.452297
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.85482705
• LogD (pH = 7.4): 0.89414304
• Log P: 2.0311718
• 摩尔折射率: 96.5602 cm^3
• 极化性: 37.468693 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: 1.75
• LOG S: -2.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3