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

• ChemBase编号: 366408
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(Cc2c3c(c(cc2)OC)cccc3)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C23H30N2O2/c1-27-22-12-9-18(20-6-2-3-7-21(20)22)16-25-14-4-5-17(15-25)8-13-23(26)24-19-10-11-19/h2-3,6-7,9,12,17,19H,4-5,8,10-11,13-16H2,1H3,(H,24,26)
• InChIKey: KNLDELXOWKDQIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.961282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.078095
• LogD (pH = 7.4): 1.4878365
• Log P: 3.4129806
• 摩尔折射率: 108.9252 cm^3
• 极化性: 43.76809 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.08
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6