4-(3-chloropyridin-2-yl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 419654
• 分子式: C18H20ClN3O
• 平均质量: 329.8239
• 单一同位素质量: 329.12948996
• SMILES: N1(c2ncccc2Cl)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)c1ncccc1Cl
• InChI: InChI=1S/C18H20ClN3O/c1-13-8-14(2)10-15(9-13)11-21-6-7-22(12-17(21)23)18-16(19)4-3-5-20-18/h3-5,8-10H,6-7,11-12H2,1-2H3
• InChIKey: PUEHSKJLAITNSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.46253
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7078636
• LogD (pH = 7.4): 3.7595992
• Log P: 3.7603033
• 摩尔折射率: 93.8742 cm^3
• 极化性: 35.262367 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.53
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3