3-chloro-5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 617316
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C20H24ClN3O2/c1-23(2)13-14-6-8-15(9-7-14)18-5-3-4-10-24(18)20(26)16-11-17(21)19(25)22-12-16/h6-9,11-12,18H,3-5,10,13H2,1-2H3,(H,22,25)
• InChIKey: XWYQRRKDZHIDKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-1H-pyridin-2-one
• 别名: 3-chloro-5-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.410991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8228354
• LogD (pH = 7.4): 0.80603963
• Log P: 1.9067862
• 摩尔折射率: 105.4189 cm^3
• 极化性: 39.946568 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.83
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4