2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

• ChemBase编号: 437168
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCCn1nccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCCn1cccn1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N4O3/c1-30-21-8-9-23(31-20-10-16-27(17-11-20)19-6-2-3-7-19)22(18-21)24(29)25-12-4-14-28-15-5-13-26-28/h5,8-9,13,15,18-20H,2-4,6-7,10-12,14,16-17H2,1H3,(H,25,29)
• InChIKey: SUHLEJLJLHBSAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[3-(1H-pyrazol-1-yl)propyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[3-(pyrazol-1-yl)propyl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.7278185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96985644
• LogD (pH = 7.4): 0.35051337
• Log P: 2.4032683
• 摩尔折射率: 132.6816 cm^3
• 极化性: 46.769054 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8