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

• ChemBase编号: 777997
• 分子式: C25H39N3O3
• 平均质量: 429.59546
• 单一同位素质量: 429.29914212
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCC1CCCN1C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H39N3O3/c1-27-15-5-8-19(27)11-14-26-25(29)23-18-22(30-2)9-10-24(23)31-21-12-16-28(17-13-21)20-6-3-4-7-20/h9-10,18-21H,3-8,11-17H2,1-2H3,(H,26,29)
• InChIKey: JFJBLKKBTSXPBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.727855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0350604
• LogD (pH = 7.4): -1.2764578
• Log P: 2.6578965
• 摩尔折射率: 124.9195 cm^3
• 极化性: 48.528008 Å^3
• 极化表面积: 54.04 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: 3.39
• LOG S: -3.86
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7