(2E)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)prop-2-enamide

• ChemBase编号: 558484
• 分子式: C26H32FN3O2
• 平均质量: 437.5495832
• 单一同位素质量: 437.2478555
• SMILES: N(C(=O)/C=C/c1cnccc1)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)/C=C/c1cccnc1
• InChI: InChI=1S/C26H32FN3O2/c27-25-8-2-1-6-23(25)19-29-14-11-22(12-15-29)18-30(20-24-7-4-16-32-24)26(31)10-9-21-5-3-13-28-17-21/h1-3,5-6,8-10,13,17,22,24H,4,7,11-12,14-16,18-20H2/b10-9+
• InChIKey: DUSVBSQKMSGVIJ-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)prop-2-enamide
• 别名: (2E)-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-3-(3-pyridinyl)-N-(tetrahydro-2-furanylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7661452
• LogD (pH = 7.4): 2.6077542
• Log P: 3.3319943
• 摩尔折射率: 125.8714 cm^3
• 极化性: 48.094875 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.96
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8