3-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 491323
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H36N2O3/c1-20-14-21(2)16-23(15-20)10-12-27(31)29-13-5-7-22(19-29)9-11-26(30)28-18-24-6-4-8-25(17-24)32-3/h4,6,8,14-17,22H,5,7,9-13,18-19H2,1-3H3,(H,28,30)
• InChIKey: OOINVWVSFQMMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl}-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-{1-[3-(3,5-dimethylphenyl)propanoyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.577172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4905844
• LogD (pH = 7.4): 4.490585
• Log P: 4.490585
• 摩尔折射率: 128.9403 cm^3
• 极化性: 49.75603 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -6.22
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8