1-ethyl-4-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 362498
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C1(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-2-24-15-18(12-19(24)27)21(28)25-9-5-17(6-10-25)20-23-8-11-26(20)14-16-4-3-7-22-13-16/h3-4,7-8,11,13,17-18H,2,5-6,9-10,12,14-15H2,1H3
• InChIKey: MRZSMUPVLOUVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-({4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80405426
• LogD (pH = 7.4): -0.0061231647
• Log P: 0.024709852
• 摩尔折射率: 106.1488 cm^3
• 极化性: 40.668354 Å^3
• 极化表面积: 71.33 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: -0.09
• LOG S: -1.91
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5