N-methyl-3-{1-[2-(4-methylphenoxy)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 551929
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(=O)COc2ccc(cc2)C)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C25H33N3O3/c1-20-8-11-23(12-9-20)31-19-25(30)28-16-5-6-21(18-28)10-13-24(29)27(2)17-14-22-7-3-4-15-26-22/h3-4,7-9,11-12,15,21H,5-6,10,13-14,16-19H2,1-2H3
• InChIKey: XLTMVIRCXJYLPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[2-(4-methylphenoxy)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-{1-[2-(4-methylphenoxy)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(4-methylphenoxy)acetyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.584148
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6533446
• LogD (pH = 7.4): 2.6967337
• Log P: 2.697318
• 摩尔折射率: 120.9921 cm^3
• 极化性: 47.091507 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: 2.29
• LOG S: -4.3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9