4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[1-(pyridin-3-yl)propan-2-yl]benzamide

• ChemBase编号: 766362
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NC(Cc3cnccc3)C)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C23H29N3O4/c1-16(13-18-5-4-10-24-15-18)25-23(28)19-6-7-21(22(14-19)29-3)30-20-8-11-26(12-9-20)17(2)27/h4-7,10,14-16,20H,8-9,11-13H2,1-3H3,(H,25,28)
• InChIKey: LCDSECWYAVDHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[1-(pyridin-3-yl)propan-2-yl]benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[1-(pyridin-3-yl)propan-2-yl]benzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxy-N-[1-methyl-2-(3-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.801246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1074088
• LogD (pH = 7.4): 1.1966571
• Log P: 1.197957
• 摩尔折射率: 114.3113 cm^3
• 极化性: 43.955635 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: 0.31
• LOG S: -3.92
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6