N-cyclopropyl-3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}propanamide

• ChemBase编号: 392103
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)c1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C21H28N2O3/c1-2-14-26-19-5-3-4-17(15-19)21(25)23-12-10-16(11-13-23)6-9-20(24)22-18-7-8-18/h2-5,15-16,18H,1,6-14H2,(H,22,24)
• InChIKey: IKZUDFCMRSRULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}propanamide
• 别名: 3-{1-[3-(allyloxy)benzoyl]-4-piperidinyl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.439563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4333954
• LogD (pH = 7.4): 2.4333956
• Log P: 2.4333956
• 摩尔折射率: 102.0438 cm^3
• 极化性: 39.127487 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8