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

• ChemBase编号: 537862
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)COc2ccc(cc2)C)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C20H28N2O3/c1-15-4-9-18(10-5-15)25-14-20(24)22-12-2-3-16(13-22)6-11-19(23)21-17-7-8-17/h4-5,9-10,16-17H,2-3,6-8,11-14H2,1H3,(H,21,23)
• InChIKey: UOHFMMTZUFEDMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.521314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1139212
• LogD (pH = 7.4): 2.1139212
• Log P: 2.1139212
• 摩尔折射率: 96.6737 cm^3
• 极化性: 37.671257 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: 1.77
• LOG S: -3.78
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7