{1-[6-(4-fluorophenyl)-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridin-2-yl]piperidin-3-yl}methanol

• ChemBase编号: 688740
• 分子式: C31H35FN4O2
• 平均质量: 514.6336032
• 单一同位素质量: 514.2744046
• SMILES: c1(c(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)ccc(n1)c1ccc(cc1)F)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc(ccc1C(=O)N1CCN(CC1)C/C=C/c1ccccc1)c1ccc(cc1)F
• InChI: InChI=1S/C31H35FN4O2/c32-27-12-10-26(11-13-27)29-15-14-28(30(33-29)36-17-5-9-25(22-36)23-37)31(38)35-20-18-34(19-21-35)16-4-8-24-6-2-1-3-7-24/h1-4,6-8,10-15,25,37H,5,9,16-23H2/b8-4+
• InChIKey: NDLOVZIRBSPVRZ-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-(4-fluorophenyl)-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridin-2-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[6-(4-fluorophenyl)-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridin-2-yl]piperidin-3-yl}methanol
• 别名: {1-[6-(4-fluorophenyl)-3-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-2-pyridinyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.006046
• LogD (pH = 7.4): 4.8973327
• Log P: 4.9335704
• 摩尔折射率: 151.9204 cm^3
• 极化性: 58.06362 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.55
• LOG S: -6.79
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7