2,3-dimethoxy-N-({1-[2-(3-methylphenyl)acetyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 510900
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: c1(C(=O)NCC2CN(C(=O)Cc3cc(ccc3)C)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C(=O)NCC1CCCN(C1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C24H30N2O4/c1-17-7-4-8-18(13-17)14-22(27)26-12-6-9-19(16-26)15-25-24(28)20-10-5-11-21(29-2)23(20)30-3/h4-5,7-8,10-11,13,19H,6,9,12,14-16H2,1-3H3,(H,25,28)
• InChIKey: MYWSGGIYXMRDNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-({1-[2-(3-methylphenyl)acetyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2,3-dimethoxy-N-({1-[2-(3-methylphenyl)acetyl]piperidin-3-yl}methyl)benzamide
• 别名: 2,3-dimethoxy-N-({1-[(3-methylphenyl)acetyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.821177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8358386
• LogD (pH = 7.4): 2.8358386
• Log P: 2.8358388
• 摩尔折射率: 117.1641 cm^3
• 极化性: 44.769783 Å^3

Provided by Chembridge

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.24