(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 456409
• 分子式: C22H30FN3O3
• 平均质量: 403.4903032
• 单一同位素质量: 403.22712006
• SMILES: N1([C@H]2[C@@H](CN(Cc3oc(cc3)COC)CC2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H30FN3O3/c1-28-16-18-7-6-17(29-18)14-24-9-8-21(22(27)15-24)26-12-10-25(11-13-26)20-5-3-2-4-19(20)23/h2-7,21-22,27H,8-16H2,1H3/t21-,22-/m1/s1
• InChIKey: YVEDHVGDWFJARY-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.055399
• LogD (pH = 7.4): 1.127625
• Log P: 1.9881202
• 摩尔折射率: 111.7494 cm^3
• 极化性: 42.5994 Å^3
• 极化表面积: 52.32 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.34
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 5