4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(3-methylpyridin-4-yl)methyl]benzamide

• ChemBase编号: 335601
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCc2c(cncc2)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C23H29N3O4/c1-17-15-24-11-7-19(17)16-25-23(28)18-3-5-20(6-4-18)30-21-8-12-26(13-9-21)22(27)10-14-29-2/h3-7,11,15,21H,8-10,12-14,16H2,1-2H3,(H,25,28)
• InChIKey: ZQYKXAINBGZWAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(3-methylpyridin-4-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(3-methylpyridin-4-yl)methyl]benzamide
• 别名: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-[(3-methyl-4-pyridinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.010056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9509674
• LogD (pH = 7.4): 1.2213441
• Log P: 1.2267046
• 摩尔折射率: 114.8683 cm^3
• 极化性: 43.892647 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.28
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7