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

• ChemBase编号: 513554
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCc1ncccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1ccccn1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H33N3O3/c1-30-22-9-10-24(31-21-12-16-28(17-13-21)20-7-2-3-8-20)23(18-22)25(29)27-15-11-19-6-4-5-14-26-19/h4-6,9-10,14,18,20-21H,2-3,7-8,11-13,15-17H2,1H3,(H,27,29)
• InChIKey: DRKCSNPDEVPRGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.723291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47796938
• LogD (pH = 7.4): 0.8856846
• Log P: 2.939013
• 摩尔折射率: 121.4567 cm^3
• 极化性: 47.216557 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.45
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7