{3-[(4-fluorophenyl)methyl]-1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl}methanol

• ChemBase编号: 348701
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CC(Cc2ccc(F)cc2)(CO)CCC1)OC
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(c(c1)Cn1cncn1)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN4O2/c1-31-23-8-5-20(11-21(23)14-29-18-26-17-27-29)13-28-10-2-9-24(15-28,16-30)12-19-3-6-22(25)7-4-19/h3-8,11,17-18,30H,2,9-10,12-16H2,1H3
• InChIKey: IPMGMRFWCUYKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl}methanol
• 别名: {3-(4-fluorobenzyl)-1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31446788
• LogD (pH = 7.4): 2.049501
• Log P: 3.256428
• 摩尔折射率: 131.4528 cm^3
• 极化性: 45.446033 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.74
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7