1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)piperidine-2-carboxamide

• ChemBase编号: 440641
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C16H26N4O/c1-13-17-8-10-20(13)12-16(6-7-16)11-18-15(21)14-5-3-4-9-19(14)2/h8,10,14H,3-7,9,11-12H2,1-2H3,(H,18,21)
• InChIKey: XOCVSAORZYXODT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)piperidine-2-carboxamide
• IUPAC传统名: 1-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)piperidine-2-carboxamide
• 别名: 1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.604483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.35434
• LogD (pH = 7.4): 0.08916507
• Log P: 0.74510926
• 摩尔折射率: 82.8826 cm^3
• 极化性: 32.281902 Å^3
• 极化表面积: 50.16 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: 1
• Log P: -0.05
• LOG S: -2.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5