N-[2-(3-methoxyphenyl)-1-{1-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 555654
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)/C=C/c2cnccc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C28H31N3O4/c1-30(28(33)26-9-5-17-35-26)25(19-22-6-3-8-24(18-22)34-2)23-12-15-31(16-13-23)27(32)11-10-21-7-4-14-29-20-21/h3-11,14,17-18,20,23,25H,12-13,15-16,19H2,1-2H3/b11-10+
• InChIKey: MRIFZCYIGBCPHF-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(2E)-3-(3-pyridinyl)-2-propenoyl]-4-piperidinyl}ethyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0266821
• LogD (pH = 7.4): 3.1017067
• Log P: 3.1027758
• 摩尔折射率: 135.6213 cm^3
• 极化性: 51.408478 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -5.13
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7