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

• ChemBase编号: 764717
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c1(C(=O)NCC2CN(Cc3ccc(cc3)C)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C(=O)NCC1CCCN(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H30N2O3/c1-17-9-11-18(12-10-17)15-25-13-5-6-19(16-25)14-24-23(26)20-7-4-8-21(27-2)22(20)28-3/h4,7-12,19H,5-6,13-16H2,1-3H3,(H,24,26)
• InChIKey: NROBUMAPAJKJSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.821185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34809256
• LogD (pH = 7.4): 1.9827865
• Log P: 3.4990778
• 摩尔折射率: 112.7836 cm^3
• 极化性: 43.245167 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.39
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5