N-[3-(1H-imidazol-1-yl)propyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 570717
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(C(=O)NCCCn2cncc2)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C19H26N4O2/c1-16-3-5-17(6-4-16)25-19(7-10-20-11-8-19)18(24)22-9-2-13-23-14-12-21-15-23/h3-6,12,14-15,20H,2,7-11,13H2,1H3,(H,22,24)
• InChIKey: PCRCDMNXHIQBCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.116654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6574914
• LogD (pH = 7.4): -1.1825575
• Log P: 1.0625046
• 摩尔折射率: 97.368 cm^3
• 极化性: 37.756653 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.74
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7