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

• ChemBase编号: 416915
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: C1(C(=O)N2CCC(Oc3cc(CN(Cc4nccnc4)C)ccc3)CC2)Oc2c(OC1)cccc2
• Canonical SMILES: CN(Cc1cnccn1)Cc1cccc(c1)OC1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C27H30N4O4/c1-30(18-21-16-28-11-12-29-21)17-20-5-4-6-23(15-20)34-22-9-13-31(14-10-22)27(32)26-19-33-24-7-2-3-8-25(24)35-26/h2-8,11-12,15-16,22,26H,9-10,13-14,17-19H2,1H3
• InChIKey: OPIXEYCOGICFJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.68834
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7051051
• LogD (pH = 7.4): 1.7248718
• Log P: 1.7809356
• 摩尔折射率: 130.7644 cm^3
• 极化性: 51.28539 Å^3
• 极化表面积: 77.02 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: 7
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.34
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7