(2E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(pyridin-3-yl)prop-2-en-1-one

• ChemBase编号: 730076
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: N1(C(=O)/C=C/c2cnccc2)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C23H27FN4O2/c24-19-5-1-2-6-20(19)26-12-14-27(15-13-26)21-9-11-28(17-22(21)29)23(30)8-7-18-4-3-10-25-16-18/h1-8,10,16,21-22,29H,9,11-15,17H2/b8-7+/t21-,22-/m1/s1
• InChIKey: PEPKJSBLPFYKHD-BWQMBOKRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(pyridin-3-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(pyridin-3-yl)prop-2-en-1-one
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[(2E)-3-(3-pyridinyl)-2-propenoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15294372
• LogD (pH = 7.4): 1.4953322
• Log P: 1.7762765
• 摩尔折射率: 115.8318 cm^3
• 极化性: 43.652943 Å^3
• 极化表面积: 59.91 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: 1.57
• LOG S: -3.94
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4