N-[2-(3-methoxyphenyl)-1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 792258
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)Cn2nccc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)Cn1cccn1
• InChI: InChI=1S/C25H30N4O4/c1-27(25(31)23-8-4-15-33-23)22(17-19-6-3-7-21(16-19)32-2)20-9-13-28(14-10-20)24(30)18-29-12-5-11-26-29/h3-8,11-12,15-16,20,22H,9-10,13-14,17-18H2,1-2H3
• InChIKey: AKTNVIOZSPAPJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[2-(pyrazol-1-yl)acetyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(1H-pyrazol-1-ylacetyl)-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): 2.0633388
• LogD (pH = 7.4): 2.0634496
• Log P: 2.063451
• 摩尔折射率: 135.7643 cm^3
• 极化性: 47.462994 Å^3
• 极化表面积: 80.81 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: 6
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.64
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 7