(2E)-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyridin-4-yl)prop-2-enamide

• ChemBase编号: 351408
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C(=O)(/C=C/c1ccncc1)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)/C=C/c1ccncc1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H33N3O/c1-3-28(25(29)9-8-22-10-15-26-16-11-22)20-23-12-17-27(18-13-23)19-14-24-7-5-4-6-21(24)2/h4-11,15-16,23H,3,12-14,17-20H2,1-2H3/b9-8+
• InChIKey: UENVALVVPQGTLZ-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyridin-4-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(pyridin-4-yl)prop-2-enamide
• 别名: (2E)-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-(4-pyridinyl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47992983
• LogD (pH = 7.4): 2.0468454
• Log P: 3.9295938
• 摩尔折射率: 121.9451 cm^3
• 极化性: 46.527943 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7