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

• ChemBase编号: 467539
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: c1(C(=O)N(C2CCOC2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(C1CCOC1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N2O4/c1-24(18-11-14-28-16-18)23(26)21-15-20(27-2)7-8-22(21)29-19-9-12-25(13-10-19)17-5-3-4-6-17/h7-8,15,17-19H,3-6,9-14,16H2,1-2H3
• InChIKey: MPKULUYQHBBLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(oxolan-3-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(oxolan-3-yl)benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-methyl-N-(tetrahydro-3-furanyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1340868
• LogD (pH = 7.4): 0.18689129
• Log P: 2.23863
• 摩尔折射率: 113.3306 cm^3
• 极化性: 44.015648 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.61
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5