N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-indazole-3-carboxamide

• ChemBase编号: 557465
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1n[nH]c2c1cccc2)CC1CCCO1
• InChI: InChI=1S/C22H32N4O3/c1-28-14-12-25-10-8-17(9-11-25)15-26(16-18-5-4-13-29-18)22(27)21-19-6-2-3-7-20(19)23-24-21/h2-3,6-7,17-18H,4-5,8-16H2,1H3,(H,23,24)
• InChIKey: KCOMGKJJAAFYGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-indazole-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.214067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2664938
• LogD (pH = 7.4): 0.39762703
• Log P: 1.6036617
• 摩尔折射率: 114.1402 cm^3
• 极化性: 44.71923 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.79
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7