4-(5-chloropyridine-3-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 501583
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: N1(C(=O)c2cc(Cl)cnc2)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H20ClN3O2/c1-13-3-4-15(7-14(13)2)11-22-5-6-23(12-18(22)24)19(25)16-8-17(20)10-21-9-16/h3-4,7-10H,5-6,11-12H2,1-2H3
• InChIKey: MFCMQMQYKWYJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloropyridine-3-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(5-chloropyridine-3-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-[(5-chloro-3-pyridinyl)carbonyl]-1-(3,4-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404175
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3557174
• LogD (pH = 7.4): 2.3557932
• Log P: 2.3557942
• 摩尔折射率: 98.0039 cm^3
• 极化性: 36.974857 Å^3
• 极化表面积: 53.51 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: 1.92
• LOG S: -3.45
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3