3-{1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 703656
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(=O)Cc2c(OC)cccc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C25H33N3O3/c1-27(17-14-22-10-5-6-15-26-22)24(29)13-12-20-8-7-16-28(19-20)25(30)18-21-9-3-4-11-23(21)31-2/h3-6,9-11,15,20H,7-8,12-14,16-19H2,1-2H3
• InChIKey: DHNKZQOBNDZHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(2-methoxyphenyl)acetyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.299688
• LogD (pH = 7.4): 2.3430772
• Log P: 2.3436618
• 摩尔折射率: 121.1739 cm^3
• 极化性: 47.16616 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.38
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8