2-methoxy-6-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 818411
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(Cc2c(c(OC)ccc2)O)C(CCn2nccc2)CCCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H25N3O2/c1-23-17-8-4-6-15(18(17)22)14-20-11-3-2-7-16(20)9-13-21-12-5-10-19-21/h4-6,8,10,12,16,22H,2-3,7,9,11,13-14H2,1H3
• InChIKey: TVIXWAKPJFUSMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-6-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• 别名: 2-methoxy-6-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.4414425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7070299
• LogD (pH = 7.4): 0.6147398
• Log P: 1.5613415
• 摩尔折射率: 102.7148 cm^3
• 极化性: 35.299343 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 2.75
• LOG S: -2.84
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6