N-cyclopropyl-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 333107
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(Cc2cc(c(cc2)OC)COC)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C21H32N2O3/c1-25-15-18-12-17(5-9-20(18)26-2)14-23-11-3-4-16(13-23)6-10-21(24)22-19-7-8-19/h5,9,12,16,19H,3-4,6-8,10-11,13-15H2,1-2H3,(H,22,24)
• InChIKey: MVURWCRPZNXEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-cyclopropyl-3-{1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.777205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6096417
• LogD (pH = 7.4): 1.1339755
• Log P: 2.2992806
• 摩尔折射率: 104.0421 cm^3
• 极化性: 40.586746 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: 1.97
• LOG S: -3.45
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7