3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide

• ChemBase编号: 377437
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H28N2O2/c1-15(23)18-6-2-4-17(12-18)14-22-11-3-5-16(13-22)7-10-20(24)21-19-8-9-19/h2,4,6,12,16,19H,3,5,7-11,13-14H2,1H3,(H,21,24)
• InChIKey: OQCFCRWGIRBSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• IUPAC传统名: 3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• 别名: 3-[1-(3-acetylbenzyl)-3-piperidinyl]-N-cyclopropylpropanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.574737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23487599
• LogD (pH = 7.4): 1.5157499
• Log P: 2.1388226
• 摩尔折射率: 96.4146 cm^3
• 极化性: 37.436802 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.21
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7