(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 405782
• 分子式: C24H26F3N3O
• 平均质量: 429.4779496
• 单一同位素质量: 429.20279713
• SMILES: n1(c(CN2CCC(Cc3c(C(F)(F)F)cccc3)(CC2)CO)ccc1)c1ncccc1
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccn1c1ccccn1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O/c25-24(26,27)21-8-2-1-6-19(21)16-23(18-31)10-14-29(15-11-23)17-20-7-5-13-30(20)22-9-3-4-12-28-22/h1-9,12-13,31H,10-11,14-18H2
• InChIKey: MMVYIBPQHFJZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

Provided by Chembridge

• Log P: 4.26
• LOG S: -4.65
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 125.9973 cm^3
• 极化性: 43.348133 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.094935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9112347
• LogD (pH = 7.4): 3.6661248
• Log P: 4.7858295