1-[(3-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-2-yl)piperazine

• ChemBase编号: 601944
• 分子式: C30H34N4O4
• 平均质量: 514.61536
• 单一同位素质量: 514.25800559
• SMILES: C1(C(=O)N2CCC(Oc3cc(CN4CCN(c5ncccc5)CC4)ccc3)CC2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C30H34N4O4/c35-30(28-22-36-26-8-1-2-9-27(26)38-28)34-14-11-24(12-15-34)37-25-7-5-6-23(20-25)21-32-16-18-33(19-17-32)29-10-3-4-13-31-29/h1-10,13,20,24,28H,11-12,14-19,21-22H2
• InChIKey: UOAAOVFYCZPOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-[(3-{[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-2-yl)piperazine
• 别名: 1-(3-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]oxy}benzyl)-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• Acid pKa: 12.688342
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4500369
• LogD (pH = 7.4): 3.212163
• Log P: 3.5253603
• 摩尔折射率: 145.693 cm^3
• 极化性: 56.27474 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.44
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 6