3-chloro-N-cyclopentyl-4-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 830077
• 分子式: C23H31ClN4O2
• 平均质量: 430.97084
• 单一同位素质量: 430.21355393
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)CCCn2nccc2)cc1)Cl)NC1CCCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CCCn1cccn1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H31ClN4O2/c24-21-17-18(23(29)26-19-5-1-2-6-19)7-8-22(21)30-20-9-15-27(16-10-20)12-4-14-28-13-3-11-25-28/h3,7-8,11,13,17,19-20H,1-2,4-6,9-10,12,14-16H2,(H,26,29)
• InChIKey: FQLKXPWPTFHZNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[3-(pyrazol-1-yl)propyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.051627293
• LogD (pH = 7.4): 1.7118392
• Log P: 3.1649842
• 摩尔折射率: 131.0232 cm^3
• 极化性: 46.063435 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -6.09
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8