1-cyclopentanecarbonyl-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 666649
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(CCn2c(ncc2)C)C)CC1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)CCn1ccnc1C
• InChI: InChI=1S/C19H30N4O2/c1-15-20-9-12-22(15)14-13-21(2)18(24)17-7-10-23(11-8-17)19(25)16-5-3-4-6-16/h9,12,16-17H,3-8,10-11,13-14H2,1-2H3
• InChIKey: ZYRKKZDLODMRFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1821816
• LogD (pH = 7.4): 0.5881618
• Log P: 0.82950914
• 摩尔折射率: 97.2392 cm^3
• 极化性: 37.499767 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5