2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyridin-4-yl)propyl]benzamide

• ChemBase编号: 421607
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(C(=O)NC(c2ccncc2)CC)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H29N3O4/c1-4-21(17-7-11-24-12-8-17)25-23(28)20-15-19(29-3)5-6-22(20)30-18-9-13-26(14-10-18)16(2)27/h5-8,11-12,15,18,21H,4,9-10,13-14H2,1-3H3,(H,25,28)
• InChIKey: BQHBBGNGFKLRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyridin-4-yl)propyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyridin-4-yl)propyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxy-N-[1-(4-pyridinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.769486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3236171
• LogD (pH = 7.4): 1.4302226
• Log P: 1.4318182
• 摩尔折射率: 114.0803 cm^3
• 极化性: 43.953342 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -3.67
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5