4-methyl-2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 464481
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(CN2CCC(CCn3nccc3)CC2)c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)CCn1cccn1)O
• InChI: InChI=1S/C18H25N3O/c1-15-3-4-18(22)17(13-15)14-20-10-5-16(6-11-20)7-12-21-9-2-8-19-21/h2-4,8-9,13,16,22H,5-7,10-12,14H2,1H3
• InChIKey: IKZIHYNYPHASTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-methyl-2-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• 别名: 4-methyl-2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.64539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21281013
• LogD (pH = 7.4): 0.99586135
• Log P: 2.067782
• 摩尔折射率: 101.5432 cm^3
• 极化性: 34.55244 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -2.39
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5