3-{1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 556725
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C25H31N3O4/c1-32-22-7-5-21(6-8-22)23(29)9-11-25(31)28-15-12-19(13-16-28)4-10-24(30)27-18-20-3-2-14-26-17-20/h2-3,5-8,14,17,19H,4,9-13,15-16,18H2,1H3,(H,27,30)
• InChIKey: XGKFPCGRERBXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.936645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.39577
• LogD (pH = 7.4): 1.4672955
• Log P: 1.4683093
• 摩尔折射率: 122.1655 cm^3
• 极化性: 47.224285 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.96
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 9