4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(1H-pyrazol-3-ylmethyl)benzamide

• ChemBase编号: 426827
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCc3n[nH]cc3)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NCc1n[nH]cc1
• InChI: InChI=1S/C22H30N4O3/c1-28-21-14-16(22(27)23-15-17-8-11-24-25-17)6-7-20(21)29-19-9-12-26(13-10-19)18-4-2-3-5-18/h6-8,11,14,18-19H,2-5,9-10,12-13,15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: QFOKCTHEEJPACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(1H-pyrazol-3-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(1H-pyrazol-3-ylmethyl)benzamide
• 别名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(1H-pyrazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.018083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1390668
• LogD (pH = 7.4): 0.20775
• Log P: 2.2238567
• 摩尔折射率: 112.6016 cm^3
• 极化性: 43.0874 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.35
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7