4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(2-methylphenyl)methyl]benzamide

• ChemBase编号: 479216
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCc2c(C)cccc2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C24H30N2O4/c1-18-5-3-4-6-20(18)17-25-24(28)19-7-9-21(10-8-19)30-22-11-14-26(15-12-22)23(27)13-16-29-2/h3-10,22H,11-17H2,1-2H3,(H,25,28)
• InChIKey: SMNRTJNFLHFOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(2-methylphenyl)methyl]benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(2-methylphenyl)methyl]benzamide
• 别名: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-(2-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.049136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.444377
• LogD (pH = 7.4): 2.444377
• Log P: 2.4443772
• 摩尔折射率: 117.0252 cm^3
• 极化性: 44.78051 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.97
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7