3-chloro-N-cyclopentyl-4-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 541617
• 分子式: C23H31ClN4O2
• 平均质量: 430.97084
• 单一同位素质量: 430.21355393
• SMILES: c1(c(n(nc1)C)C)CN1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)Cc1cnn(c1C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H31ClN4O2/c1-16-18(14-25-27(16)2)15-28-11-9-20(10-12-28)30-22-8-7-17(13-21(22)24)23(29)26-19-5-3-4-6-19/h7-8,13-14,19-20H,3-6,9-12,15H2,1-2H3,(H,26,29)
• InChIKey: FQNZXUPDQUTSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): 0.8426254
• LogD (pH = 7.4): 2.5951679
• Log P: 3.227338
• 摩尔折射率: 131.8311 cm^3
• 极化性: 45.981876 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.19
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6