N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 467780
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O/c26-20(15-6-5-13-25(14-15)19-9-3-4-11-21-19)22-12-10-18-23-16-7-1-2-8-17(16)24-18/h1-4,7-9,11,15H,5-6,10,12-14H2,(H,22,26)(H,23,24)
• InChIKey: ZVZOVTZTBIIWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.80573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3183072
• LogD (pH = 7.4): 2.3772073
• Log P: 2.4247367
• 摩尔折射率: 101.1395 cm^3
• 极化性: 39.698814 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.69
• LOG S: -3.19
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5