(furan-3-ylmethyl)(methyl)[(3-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase编号: 677200
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(Oc2cc(CN(Cc3cocc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C26H32N4O3/c1-29(17-20-11-14-32-18-20)16-19-5-4-6-22(15-19)33-21-9-12-30(13-10-21)26(31)25-23-7-2-3-8-24(23)27-28-25/h4-6,11,14-15,18,21H,2-3,7-10,12-13,16-17H2,1H3,(H,27,28)
• InChIKey: VXMXKKIZZRALEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)(methyl)[(3-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• IUPAC传统名: (furan-3-ylmethyl)(methyl)[(3-{[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• 别名: (3-furylmethyl)methyl(3-{[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-4-piperidinyl]oxy}benzyl)amine

理论计算性质

JChem

• Acid pKa: 11.335461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99088335
• LogD (pH = 7.4): 2.7245
• Log P: 3.27992
• 摩尔折射率: 129.206 cm^3
• 极化性: 48.711678 Å^3
• 极化表面积: 74.6 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: 2.77
• LOG S: -4.7
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 7