N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 496151
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)N1CCCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H33N3O4/c1-28-19-9-8-18(20(14-19)29-2)15-23-21(26)10-7-17-6-5-13-25(16-17)22(27)24-11-3-4-12-24/h8-9,14,17H,3-7,10-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: NWWFHSJZGPSMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.31991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5467658
• LogD (pH = 7.4): 1.5467664
• Log P: 1.5467664
• 摩尔折射率: 112.0093 cm^3
• 极化性: 43.254757 Å^3
• 极化表面积: 71.11 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: 1.99
• LOG S: -3.84
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7