N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 790739
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-16-6-8-17(9-7-16)28-22(11-14-23-15-12-22)21(27)24-13-10-20-25-18-4-2-3-5-19(18)26-20/h2-9,23H,10-15H2,1H3,(H,24,27)(H,25,26)
• InChIKey: NBZBFUHHORREBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.808392
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.99733925
• LogD (pH = 7.4): 0.23628578
• Log P: 2.4165285
• 摩尔折射率: 108.1116 cm^3
• 极化性: 43.431355 Å^3
• 极化表面积: 79.04 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: 2.12
• LOG S: -3.77
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6