{3-[(3-methoxyphenyl)methyl]-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 348812
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2CC(Cc3cc(OC)ccc3)(CO)CCC2)[nH]nc2c1CCCC2
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1[nH]nc2c1CCCC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O3/c1-28-17-7-4-6-16(12-17)13-22(15-26)10-5-11-25(14-22)21(27)20-18-8-2-3-9-19(18)23-24-20/h4,6-7,12,26H,2-3,5,8-11,13-15H2,1H3,(H,23,24)
• InChIKey: CTXGBSNGNHGFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methoxyphenyl)methyl]-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-methoxyphenyl)methyl]-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-yl}methanol
• 别名: [3-(3-methoxybenzyl)-1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 11.333433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.554761
• LogD (pH = 7.4): 2.554813
• Log P: 2.5548635
• 摩尔折射率: 109.4987 cm^3
• 极化性: 41.35605 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -4.3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4