2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 500611
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: c1(C(=O)N[C@@H](c2ccc(cc2)OC)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N[C@@H](c1ccc(cc1)OC)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H30N2O5/c1-16(18-5-7-19(29-3)8-6-18)25-24(28)22-15-21(30-4)9-10-23(22)31-20-11-13-26(14-12-20)17(2)27/h5-10,15-16,20H,11-14H2,1-4H3,(H,25,28)/t16-/m1/s1
• InChIKey: VBIOMESDJQWKCU-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.831088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9692969
• LogD (pH = 7.4): 1.9692968
• Log P: 1.9692969
• 摩尔折射率: 118.1764 cm^3
• 极化性: 45.529354 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: 1.87
• LOG S: -4.29
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5