3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 610720
• 分子式: C22H31ClN4O2
• 平均质量: 418.96014
• 单一同位素质量: 418.21355393
• SMILES: n1[nH]cc(c1)CCNC(=O)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C22H31ClN4O2/c1-22(2,3)15-27-10-7-18(8-11-27)29-20-5-4-17(12-19(20)23)21(28)24-9-6-16-13-25-26-14-16/h4-5,12-14,18H,6-11,15H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: FKBWWDBOUMUEGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.147722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18534409
• LogD (pH = 7.4): 1.6952031
• Log P: 3.460364
• 摩尔折射率: 117.9495 cm^3
• 极化性: 45.02626 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 3.56
• LOG S: -5.19
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8