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

• ChemBase编号: 514114
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCCN1CCCC1=O)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H37N3O4/c1-31-21-9-10-23(32-20-11-16-27(17-12-20)19-6-2-3-7-19)22(18-21)25(30)26-13-5-15-28-14-4-8-24(28)29/h9-10,18-20H,2-8,11-17H2,1H3,(H,26,30)
• InChIKey: BJMJUYPRTUZENF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.727982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7267596
• LogD (pH = 7.4): -0.40652433
• Log P: 1.6462291
• 摩尔折射率: 124.8748 cm^3
• 极化性: 48.219543 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8