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

• ChemBase编号: 848369
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C22H29N3O2/c1-24-20-11-3-2-10-19(20)21(23-24)22(27)25-14-5-4-8-17(25)13-12-16-7-6-9-18(26)15-16/h6-7,9,15,17,26H,2-5,8,10-14H2,1H3
• InChIKey: XRVAIOQDFLIHEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.465649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3655176
• LogD (pH = 7.4): 4.3618712
• Log P: 4.365567
• 摩尔折射率: 118.7366 cm^3
• 极化性: 40.578983 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.56
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4