(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(quinolin-4-ylmethyl)piperidin-3-ol

• ChemBase编号: 686863
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: N1([C@H]2[C@@H](CN(Cc3c4c(ncc3)cccc4)CC2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C25H29FN4O/c26-21-6-2-4-8-23(21)29-13-15-30(16-14-29)24-10-12-28(18-25(24)31)17-19-9-11-27-22-7-3-1-5-20(19)22/h1-9,11,24-25,31H,10,12-18H2/t24-,25-/m1/s1
• InChIKey: YTAFHWNYZIAPCP-JWQCQUIFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(quinolin-4-ylmethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(quinolin-4-ylmethyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(4-quinolinylmethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49679998
• LogD (pH = 7.4): 1.708024
• Log P: 3.2897503
• 摩尔折射率: 121.8352 cm^3
• 极化性: 47.967926 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.09
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4