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

• ChemBase编号: 628567
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(N1CC(CNC(=O)c2c(c(OC)ccc2)OC)CCC1)N1CCCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H29N3O4/c1-26-17-9-5-8-16(18(17)27-2)19(24)21-13-15-7-6-12-23(14-15)20(25)22-10-3-4-11-22/h5,8-9,15H,3-4,6-7,10-14H2,1-2H3,(H,21,24)
• InChIKey: VAENOUZOVBVMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-{[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2,3-dimethoxy-N-{[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: 2,3-dimethoxy-N-{[1-(pyrrolidin-1-ylcarbonyl)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): 1.007681
• LogD (pH = 7.4): 1.0076815
• Log P: 1.0076816
• 摩尔折射率: 103.4121 cm^3
• 极化性: 39.376465 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.09
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5