2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-ethyl-5-methoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 391997
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: c1(C(=O)N(CC2OCCC2)CC)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: CCN(C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)CC1CCCO1
• InChI: InChI=1S/C24H34N2O5/c1-3-25(16-20-5-4-14-30-20)24(28)21-15-19(29-2)8-9-22(21)31-18-10-12-26(13-11-18)23(27)17-6-7-17/h8-9,15,17-18,20H,3-7,10-14,16H2,1-2H3
• InChIKey: FOBDFBNYWFOKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-ethyl-5-methoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-ethyl-5-methoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-ethyl-5-methoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7647891
• LogD (pH = 7.4): 1.7647893
• Log P: 1.7647893
• 摩尔折射率: 117.981 cm^3
• 极化性: 45.56359 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 1.27
• LOG S: -3.33
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6