(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 501741
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)F)F)O)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N4O/c22-17-5-4-16(13-18(17)23)14-25-8-6-19(20(28)15-25)26-9-11-27(12-10-26)21-3-1-2-7-24-21/h1-5,7,13,19-20,28H,6,8-12,14-15H2/t19-,20-/m1/s1
• InChIKey: LFRUXWFWGZRUIL-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(3,4-difluorobenzyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4524255
• LogD (pH = 7.4): 1.7657365
• Log P: 2.6515827
• 摩尔折射率: 106.2869 cm^3
• 极化性: 40.123207 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: 2.18
• LOG S: -3.24
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4