(2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)prop-2-enamide

• ChemBase编号: 506527
• 分子式: C26H31FN2O2
• 平均质量: 422.5349432
• 单一同位素质量: 422.23695646
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C26H31FN2O2/c27-23-8-4-6-21(18-23)10-13-26(30)29(24-11-12-24)20-22-7-5-9-25(19-22)31-17-16-28-14-2-1-3-15-28/h4-10,13,18-19,24H,1-3,11-12,14-17,20H2/b13-10+
• InChIKey: DZJSGFUJLSYTPW-JLHYYAGUSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)prop-2-enamide
• IUPAC传统名: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)prop-2-enamide
• 别名: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.70256
• LogD (pH = 7.4): 3.3597353
• Log P: 4.8205748
• 摩尔折射率: 123.34 cm^3
• 极化性: 47.13519 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.23
• LOG S: -5.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9