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

• ChemBase编号: 414726
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(CC2CC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)CC1CC1
• InChI: InChI=1S/C21H32N2O3/c1-25-19-9-8-18(20(12-19)26-2)13-22-21(24)10-7-16-4-3-11-23(14-16)15-17-5-6-17/h8-9,12,16-17H,3-7,10-11,13-15H2,1-2H3,(H,22,24)
• InChIKey: OOWOKHGJLUPBPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.590415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85782415
• LogD (pH = 7.4): 0.20313555
• Log P: 2.5808454
• 摩尔折射率: 103.669 cm^3
• 极化性: 40.57672 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.32
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7