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

• ChemBase编号: 457900
• 分子式: C15H22ClN3O3
• 平均质量: 327.80648
• 单一同位素质量: 327.13496926
• SMILES: c1(C(=O)N2CC(CN(C)C)(CO)CCC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(Cl)c[nH]c1=O)CN(C)C
• InChI: InChI=1S/C15H22ClN3O3/c1-18(2)8-15(10-20)4-3-5-19(9-15)14(22)12-6-11(16)7-17-13(12)21/h6-7,20H,3-5,8-10H2,1-2H3,(H,17,21)
• InChIKey: GRCQGIFIGKSKAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.366553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.576415
• LogD (pH = 7.4): -1.897084
• Log P: -0.87435263
• 摩尔折射率: 86.7393 cm^3
• 极化性: 32.87664 Å^3

Provided by Chembridge

• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.55