3-chloro-5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 493269
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C(C)C)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C17H21ClN4O2/c1-11(2)22-8-5-19-15(22)12-3-6-21(7-4-12)17(24)13-9-14(18)16(23)20-10-13/h5,8-12H,3-4,6-7H2,1-2H3,(H,20,23)
• InChIKey: SCPJLXFGHYEFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.24316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35546446
• LogD (pH = 7.4): 0.98991805
• Log P: 1.0244669
• 摩尔折射率: 93.7072 cm^3
• 极化性: 35.208027 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -0.26
• LOG S: -2.83
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3