{1-[6-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridin-2-yl]piperidin-3-yl}methanol

• ChemBase编号: 375445
• 分子式: C29H33FN4O3
• 平均质量: 504.5957232
• 单一同位素质量: 504.25366916
• SMILES: c1(c(C(=O)N2CCN(c3ccc(cc3)OC)CC2)ccc(n1)c1ccc(cc1)F)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc(ccc1C(=O)N1CCN(CC1)c1ccc(cc1)OC)c1ccc(cc1)F
• InChI: InChI=1S/C29H33FN4O3/c1-37-25-10-8-24(9-11-25)32-15-17-33(18-16-32)29(36)26-12-13-27(22-4-6-23(30)7-5-22)31-28(26)34-14-2-3-21(19-34)20-35/h4-13,21,35H,2-3,14-20H2,1H3
• InChIKey: DQYCIUTVAJYFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridin-2-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[6-(4-fluorophenyl)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridin-2-yl]piperidin-3-yl}methanol
• 别名: [1-(6-(4-fluorophenyl)-3-{[4-(4-methoxyphenyl)-1-piperazinyl]carbonyl}-2-pyridinyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2642794
• LogD (pH = 7.4): 4.331721
• Log P: 4.3326306
• 摩尔折射率: 143.9509 cm^3
• 极化性: 54.829056 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -7.04
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5