2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 786235
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(C(=O)NC(c2ncncc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(c1ccncn1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H32N4O3/c1-17(22-9-12-25-16-26-22)27-24(29)21-15-20(30-2)7-8-23(21)31-19-10-13-28(14-11-19)18-5-3-4-6-18/h7-9,12,15-19H,3-6,10-11,13-14H2,1-2H3,(H,27,29)
• InChIKey: KXXRZHCLKFRALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-[1-(4-pyrimidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.64641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8080006
• LogD (pH = 7.4): 0.5124854
• Log P: 2.5649266
• 摩尔折射率: 120.0724 cm^3
• 极化性: 46.32714 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.55
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6