3-chloro-5-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 652369
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: c1(C(=O)N2C(CN3CCOCC3)CCCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C16H22ClN3O3/c17-14-9-12(10-18-15(14)21)16(22)20-4-2-1-3-13(20)11-19-5-7-23-8-6-19/h9-10,13H,1-8,11H2,(H,18,21)
• InChIKey: HNLXEAHMTCDFDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.244344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8999898
• LogD (pH = 7.4): 0.35077348
• Log P: 0.4633882
• 摩尔折射率: 89.3572 cm^3
• 极化性: 34.069523 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.19
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3