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

• ChemBase编号: 384966
• 分子式: C21H27ClN2O3
• 平均质量: 390.90368
• 单一同位素质量: 390.17102041
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H27ClN2O3/c1-14-12-18(22)5-6-19(14)20(26)17-4-3-9-24(13-17)21(27)16-7-10-23(11-8-16)15(2)25/h5-6,12,16-17H,3-4,7-11,13H2,1-2H3
• InChIKey: GCAZFHJDPPEIIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.456669
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2313063
• LogD (pH = 7.4): 2.2313073
• Log P: 2.2313073
• 摩尔折射率: 106.1478 cm^3
• 极化性: 40.78051 Å^3
• 极化表面积: 57.69 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: 1.26
• LOG S: -2.81
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3