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

• ChemBase编号: 550084
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCc1nccnc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1cnccn1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H32N4O3/c1-30-21-6-7-23(31-20-9-14-28(15-10-20)19-4-2-3-5-19)22(16-21)24(29)27-11-8-18-17-25-12-13-26-18/h6-7,12-13,16-17,19-20H,2-5,8-11,14-15H2,1H3,(H,27,29)
• InChIKey: CRGNWPXZCOKJDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.723278
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6516498
• LogD (pH = 7.4): -0.3314031
• Log P: 1.7213405
• 摩尔折射率: 119.2998 cm^3
• 极化性: 46.325443 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.72
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7