N-cyclopropyl-N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide

• ChemBase编号: 368246
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: N(C(=O)c1occc1)(C(C1CCN(Cc2cn(nc2)C)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-28-18-21(17-27-28)19-29-13-11-22(12-14-29)24(16-20-6-3-2-4-7-20)30(23-9-10-23)26(31)25-8-5-15-32-25/h2-8,15,17-18,22-24H,9-14,16,19H2,1H3
• InChIKey: ITGZKDJVNRUOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)furan-2-carboxamide
• 别名: N-cyclopropyl-N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-phenylethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9120428
• LogD (pH = 7.4): 2.6856198
• Log P: 3.5096908
• 摩尔折射率: 137.3548 cm^3
• 极化性: 48.111664 Å^3
• 极化表面积: 54.51 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: 2.59
• LOG S: -3.47
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 8