1-cyclobutanecarbonyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 717840
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(CCCc2n(ccn2)C)C)CC1
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H30N4O2/c1-21-14-10-20-17(21)7-4-11-22(2)18(24)16-8-12-23(13-9-16)19(25)15-5-3-6-15/h10,14-16H,3-9,11-13H2,1-2H3
• InChIKey: DRFKBWADCZLMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04990586
• LogD (pH = 7.4): 0.74491715
• Log P: 0.7834684
• 摩尔折射率: 97.5025 cm^3
• 极化性: 37.496315 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.03
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6