2,3-dimethoxy-N-{[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 502047
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(c1n(ccc1)C)N1CC(CNC(=O)c2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C21H27N3O4/c1-23-11-6-9-17(23)21(26)24-12-5-7-15(14-24)13-22-20(25)16-8-4-10-18(27-2)19(16)28-3/h4,6,8-11,15H,5,7,12-14H2,1-3H3,(H,22,25)
• InChIKey: UYPWOCOMTATSLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-{[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2,3-dimethoxy-N-{[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: 2,3-dimethoxy-N-({1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.821177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5658132
• LogD (pH = 7.4): 1.5658132
• Log P: 1.5658133
• 摩尔折射率: 107.6045 cm^3
• 极化性: 40.44534 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.13
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6