1-({[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 778419
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)CN1CCC(C(=O)N)CC1)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)NC(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H27N5O2/c1-3-14(19-22-15-5-4-12(2)10-16(15)23-19)21-17(25)11-24-8-6-13(7-9-24)18(20)26/h4-5,10,13-14H,3,6-9,11H2,1-2H3,(H2,20,26)(H,21,25)(H,22,23)
• InChIKey: ROKBGPVTUZQGHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[1-(5-methyl-1H-benzimidazol-2-yl)propyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.650569
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8895559
• LogD (pH = 7.4): 0.7990846
• Log P: 1.03966
• 摩尔折射率: 99.9049 cm^3
• 极化性: 39.874454 Å^3
• 极化表面积: 104.11 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: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6