N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 827943
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCC(Oc2cnccc2)C)CC1
• Canonical SMILES: CC(Oc1cccnc1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H32N4O4/c1-20(36-25-3-2-12-29-18-25)16-30-23-10-13-32(14-11-23)24-7-5-22(6-8-24)28(33)31-17-21-4-9-26-27(15-21)35-19-34-26/h2-9,12,15,18,20,23,30H,10-11,13-14,16-17,19H2,1H3,(H,31,33)
• InChIKey: PALXHYZGBMTTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-(4-{[2-(3-pyridinyloxy)propyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.680734
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.26403588
• LogD (pH = 7.4): 0.75145924
• Log P: 2.990023
• 摩尔折射率: 137.8117 cm^3
• 极化性: 53.099808 Å^3
• 极化表面积: 84.95 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: 6
• 质子供体: 2
• Log P: 3.5
• LOG S: -5.46
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 9