1-(3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 605728
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(C1CN(C(=O)CC)CCC1)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H30N4O2/c1-3-18(24)23-9-4-5-17(14-23)19(25)21-10-6-16(7-11-21)13-22-12-8-20-15(22)2/h8,12,16-17H,3-7,9-11,13-14H2,1-2H3
• InChIKey: XGQLSGKXGBMPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-(3-{4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)propan-1-one
• 别名: 3-({4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}carbonyl)-1-propionylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.52687854
• LogD (pH = 7.4): 0.24148668
• Log P: 0.48578128
• 摩尔折射率: 97.3609 cm^3
• 极化性: 37.421272 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.72
• LOG S: -2.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4