3-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase编号: 337848
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1ccccc1)C1N(C)CCCCC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C22H33N3O2/c1-24-15-7-3-6-10-20(24)22(27)25-16-13-18(14-17-25)11-12-21(26)23-19-8-4-2-5-9-19/h2,4-5,8-9,18,20H,3,6-7,10-17H2,1H3,(H,23,26)
• InChIKey: WZENSIJPNYBCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC传统名: 3-[1-(1-methylazepane-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• 别名: 3-{1-[(1-methyl-2-azepanyl)carbonyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11912514
• LogD (pH = 7.4): 1.8775698
• Log P: 2.956036
• 摩尔折射率: 110.0119 cm^3
• 极化性: 42.268814 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5