1-({3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methyl)-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase编号: 755580
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1(nc(cc1C)C)Cc1cc(CN2CCC(CC2)(c2ncccc2)O)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)CN1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C23H28N4O/c1-18-14-19(2)27(25-18)17-21-7-5-6-20(15-21)16-26-12-9-23(28,10-13-26)22-8-3-4-11-24-22/h3-8,11,14-15,28H,9-10,12-13,16-17H2,1-2H3
• InChIKey: RHRNTIJFQATPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methyl)-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-({3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}methyl)-4-(pyridin-2-yl)piperidin-4-ol
• 别名: 1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzyl}-4-(2-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.367425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23179142
• LogD (pH = 7.4): 1.5418655
• Log P: 2.5323865
• 摩尔折射率: 123.5555 cm^3
• 极化性: 43.178555 Å^3
• 极化表面积: 54.18 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.14
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5