2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-pyrazol-3-ylmethyl)benzamide

• ChemBase编号: 540293
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1(C(=O)NCc2n[nH]cc2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1n[nH]cc1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H21ClN4O3/c1-12(24)23-8-5-15(6-9-23)26-17-3-2-13(19)10-16(17)18(25)20-11-14-4-7-21-22-14/h2-4,7,10,15H,5-6,8-9,11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: ODMMAWKZLOEYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-pyrazol-3-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-pyrazol-3-ylmethyl)benzamide
• 别名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(1H-pyrazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.431668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85770607
• LogD (pH = 7.4): 0.85776395
• Log P: 0.8577651
• 摩尔折射率: 98.8012 cm^3
• 极化性: 37.38718 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5