2-{2-[1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 625994
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cc3c(nc2)CCCC3)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C20H25N5O2/c21-18(26)13-24-9-7-22-19(24)15-5-3-8-25(12-15)20(27)16-10-14-4-1-2-6-17(14)23-11-16/h7,9-11,15H,1-6,8,12-13H2,(H2,21,26)
• InChIKey: UQURSSGBWFWONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(5,6,7,8-tetrahydro-3-quinolinylcarbonyl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.383892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.032399774
• LogD (pH = 7.4): 0.67946297
• Log P: 0.7046571
• 摩尔折射率: 101.6725 cm^3
• 极化性: 38.545757 Å^3

Provided by Chembridge

• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.04