1-(naphthalen-1-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 829613
• 分子式: C26H26N4O
• 平均质量: 410.51084
• 单一同位素质量: 410.21066147
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(Cc2c3c(ccc2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc2c1cccc2)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C26H26N4O/c31-26(28-23-9-4-7-21(17-23)25-11-14-27-29-25)20-12-15-30(16-13-20)18-22-8-3-6-19-5-1-2-10-24(19)22/h1-11,14,17,20H,12-13,15-16,18H2,(H,27,29)(H,28,31)
• InChIKey: CNYZBPWQEMXYSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(naphthalen-1-ylmethyl)-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(1-naphthylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.935444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9229756
• LogD (pH = 7.4): 2.2774453
• Log P: 4.2829423
• 摩尔折射率: 126.4112 cm^3
• 极化性: 50.188618 Å^3
• 极化表面积: 61.02 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: 4.53
• LOG S: -5.61
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5