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

• ChemBase编号: 388377
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H28N4O3/c1-14-13-15(2)22(3)19(25)17(14)20(26)24-8-5-16(6-9-24)18-21-7-10-23(18)11-12-27-4/h7,10,13,16H,5-6,8-9,11-12H2,1-4H3
• InChIKey: GPRHSAJERXZQIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30779314
• LogD (pH = 7.4): 0.3351226
• Log P: 0.364622
• 摩尔折射率: 105.8649 cm^3
• 极化性: 39.554665 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.4
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5