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

• ChemBase编号: 645924
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H23N5O2/c18-17(24)12-6-9-22(10-7-12)11-16(23)19-8-5-15-20-13-3-1-2-4-14(13)21-15/h1-4,12H,5-11H2,(H2,18,24)(H,19,23)(H,20,21)
• InChIKey: CGKHZSYWNKEIBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805725
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.509009
• LogD (pH = 7.4): -0.6971153
• Log P: -0.32803527
• 摩尔折射率: 90.5452 cm^3
• 极化性: 36.271366 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: 0.33
• LOG S: -3.19
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6