1-[(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 337253
• 分子式: C30H34N4O4
• 平均质量: 514.61536
• 单一同位素质量: 514.25800559
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C30H34N4O4/c35-30(25-6-7-28-29(18-25)37-22-36-28)34-11-8-26(9-12-34)38-27-5-1-3-23(17-27)20-32-13-15-33(16-14-32)21-24-4-2-10-31-19-24/h1-7,10,17-19,26H,8-9,11-16,20-22H2
• InChIKey: KWKSLSRLWTXVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-(3-{[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]oxy}benzyl)-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5480147
• LogD (pH = 7.4): 2.2848678
• Log P: 2.842
• 摩尔折射率: 145.7294 cm^3
• 极化性: 56.435436 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.46
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 7