3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 620113
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H26N4O2/c1-13-11-14(2)22-19(25)17(13)20(26)23-8-5-16(6-9-23)18-21-7-10-24(18)12-15-3-4-15/h7,10-11,15-16H,3-6,8-9,12H2,1-2H3,(H,22,25)
• InChIKey: ADPWGENQYPDIIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.288145
• LogD (pH = 7.4): 0.93789184
• Log P: 0.9684987
• 摩尔折射率: 101.8667 cm^3
• 极化性: 38.12263 Å^3
• 极化表面积: 67.23 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: 0.75
• LOG S: -2.42
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4