N-[2-(4-fluorophenyl)-1-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 490085
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: N1(C(=O)/C=C/c2ncccc2)CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)/C=C/c1ccccn1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C25H30FN3O3/c1-28(25(31)18-32-2)23(17-19-6-8-21(26)9-7-19)20-12-15-29(16-13-20)24(30)11-10-22-5-3-4-14-27-22/h3-11,14,20,23H,12-13,15-18H2,1-2H3/b11-10+
• InChIKey: DHSYZMJCTBADJY-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• 别名: N-(2-(4-fluorophenyl)-1-{1-[(2E)-3-(2-pyridinyl)-2-propenoyl]-4-piperidinyl}ethyl)-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.831573
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.510606
• LogD (pH = 7.4): 2.5477707
• Log P: 2.5482674
• 摩尔折射率: 122.3194 cm^3
• 极化性: 46.682617 Å^3
• 极化表面积: 62.74 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: 2.1
• LOG S: -3.4
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7