1-cyclopropanecarbonyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 568800
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)C1CCN(C(=O)C2CC2)CC1)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)C1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C20H26N4O2/c1-13-3-6-16-17(11-13)22-18(21-16)12-23(2)19(25)15-7-9-24(10-8-15)20(26)14-4-5-14/h3,6,11,14-15H,4-5,7-10,12H2,1-2H3,(H,21,22)
• InChIKey: XITJTKBUPFVKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.739726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2356926
• LogD (pH = 7.4): 1.5027859
• Log P: 1.5076994
• 摩尔折射率: 99.5473 cm^3
• 极化性: 39.460598 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.47
• LOG S: -3.04
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4