{1-[4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 343210
• 分子式: C25H31F2N3O2
• 平均质量: 443.5293464
• 单一同位素质量: 443.23843369
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4c(c(F)ccc4)F)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cccc(c1F)F
• InChI: InChI=1S/C25H31F2N3O2/c26-23-5-1-4-20(24(23)27)15-28-21-10-13-29(14-11-21)22-8-6-19(7-9-22)25(32)30-12-2-3-18(16-30)17-31/h1,4-9,18,21,28,31H,2-3,10-17H2
• InChIKey: HZRIVVRJNILXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• 别名: [1-(4-{4-[(2,3-difluorobenzyl)amino]-1-piperidinyl}benzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.105930865
• LogD (pH = 7.4): 1.463723
• Log P: 2.8531344
• 摩尔折射率: 123.0037 cm^3
• 极化性: 46.012154 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -6.39
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6