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

• ChemBase编号: 781027
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: c1(C(=O)NCC2CCOCC2)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC1CCOCC1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H32N2O5/c1-28-19-4-5-21(20(14-19)22(26)24-15-16-8-12-29-13-9-16)30-18-6-10-25(11-7-18)23(27)17-2-3-17/h4-5,14,16-18H,2-3,6-13,15H2,1H3,(H,24,26)
• InChIKey: DWTKGNSDPQNDEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.724753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1875029
• LogD (pH = 7.4): 1.187503
• Log P: 1.1875032
• 摩尔折射率: 113.3745 cm^3
• 极化性: 43.72834 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -4.21
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6