1-{4-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 629283
• 分子式: C26H29FN2O3
• 平均质量: 436.5184632
• 单一同位素质量: 436.21622102
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H29FN2O3/c1-18(30)28-14-11-20(12-15-28)26(32)29-13-5-8-22(17-29)25(31)21-9-10-23(24(27)16-21)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,20,22H,5,8,11-15,17H2,1H3
• InChIKey: CTBRTURCCZORON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: {1-[(1-acetyl-4-piperidinyl)carbonyl]-3-piperidinyl}(2-fluoro-4-biphenylyl)methanone

理论计算性质

JChem

• Acid pKa: 16.222504
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9037676
• LogD (pH = 7.4): 2.9037683
• Log P: 2.9037683
• 摩尔折射率: 121.6544 cm^3
• 极化性: 47.71871 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -4.07
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4