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

• ChemBase编号: 817213
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(C(=O)N2CC(COc3ccc(CN(Cc4nocc4)C)cc3)CCC2)[nH]nc2c1CCCC2
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C26H33N5O3/c1-30(17-21-12-14-34-29-21)15-19-8-10-22(11-9-19)33-18-20-5-4-13-31(16-20)26(32)25-23-6-2-3-7-24(23)27-28-25/h8-12,14,20H,2-7,13,15-18H2,1H3,(H,27,28)
• InChIKey: SPSFYUYRFPGGSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3346405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8620018
• LogD (pH = 7.4): 3.0085785
• Log P: 3.0878494
• 摩尔折射率: 132.3316 cm^3
• 极化性: 49.680614 Å^3
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.95
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 8