1-[(4-chlorophenyl)methyl]-5-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 781645
• 分子式: C22H27ClN4O2
• 平均质量: 414.92838
• 单一同位素质量: 414.1822538
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(Cn3cncc3)CC2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C22H27ClN4O2/c23-20-4-1-17(2-5-20)14-27-15-19(3-6-21(27)28)22(29)26-10-7-18(8-11-26)13-25-12-9-24-16-25/h1-2,4-5,9,12,16,18-19H,3,6-8,10-11,13-15H2
• InChIKey: XNIJIJFUXKRYDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-5-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-5-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-(4-chlorobenzyl)-5-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2792752
• LogD (pH = 7.4): 1.7434807
• Log P: 1.811904
• 摩尔折射率: 113.065 cm^3
• 极化性: 43.436565 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.26
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5