N-(4-methoxy-2-methylphenyl)-3-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 646520
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-16-14-18(27-2)8-9-19(16)22-20(25)10-7-17-6-5-13-24(15-17)21(26)23-11-3-4-12-23/h8-9,14,17H,3-7,10-13,15H2,1-2H3,(H,22,25)
• InChIKey: LBJVULMVUWKPRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.510954
• LogD (pH = 7.4): 2.5109544
• Log P: 2.5109544
• 摩尔折射率: 107.5331 cm^3
• 极化性: 40.640484 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5