2-[2-(1H-imidazol-1-yl)ethyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 434028
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)15-6-1-2-7-16(15)23-17(26)25-10-4-3-5-14(25)8-11-24-12-9-22-13-24/h1-2,6-7,9,12-14H,3-5,8,10-11H2,(H,23,26)
• InChIKey: DCCAJKNZEVSGIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.135766
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5468037
• LogD (pH = 7.4): 3.0109687
• Log P: 3.079631
• 摩尔折射率: 93.9829 cm^3
• 极化性: 34.159874 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.37
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5