(2Z)-2-fluoro-1-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}-3-phenylprop-2-en-1-one

• ChemBase编号: 698169
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: N1(C(=O)/C(=C/c2ccccc2)/F)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C21H27FN2O2/c22-19(15-17-7-2-1-3-8-17)21(26)24-14-6-9-18(16-24)10-11-20(25)23-12-4-5-13-23/h1-3,7-8,15,18H,4-6,9-14,16H2/b19-15-
• InChIKey: YDGWTSAAJLVXQP-CYVLTUHYSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-fluoro-1-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}-3-phenylprop-2-en-1-one
• IUPAC传统名: (2Z)-2-fluoro-1-{3-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}-3-phenylprop-2-en-1-one
• 别名: 1-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5345464
• LogD (pH = 7.4): 2.5345469
• Log P: 2.5345469
• 摩尔折射率: 101.516 cm^3
• 极化性: 38.435276 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5