N-cyclopropyl-3-{1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 333717
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C20H28N2O3/c1-25-18-5-3-2-4-16(18)14-20(24)22-12-10-15(11-13-22)6-9-19(23)21-17-7-8-17/h2-5,15,17H,6-14H2,1H3,(H,21,23)
• InChIKey: CYWIZQKHZCIHCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[(2-methoxyphenyl)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.715255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6823109
• LogD (pH = 7.4): 1.6823112
• Log P: 1.6823112
• 摩尔折射率: 96.9325 cm^3
• 极化性: 37.74519 Å^3
• 极化表面积: 58.64 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: 2.74
• LOG S: -3.9
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6