1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 637372
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C22H27N3O2/c1-27-18-7-8-20-19(14-18)21(24-23-20)15-25-11-9-17(10-12-25)22(26)13-16-5-3-2-4-6-16/h2-8,14,17,22,26H,9-13,15H2,1H3,(H,23,24)
• InChIKey: YFWRDCLOCXJOTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[(5-methoxy-1H-indazol-3-yl)methyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.077613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91437995
• LogD (pH = 7.4): 2.5929809
• Log P: 3.0130668
• 摩尔折射率: 108.1369 cm^3
• 极化性: 42.8503 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.41
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6