N,2-dimethyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide

• ChemBase编号: 819184
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)CCn3nc(cc3)C)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: Cc1ccn(n1)CCC(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C27H34N4O3/c1-20-9-16-31(28-20)17-12-26(32)30-14-10-23(11-15-30)25(19-22-7-5-4-6-8-22)29(3)27(33)24-13-18-34-21(24)2/h4-9,13,16,18,23,25H,10-12,14-15,17,19H2,1-3H3
• InChIKey: CHDQQEOTOTXKRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(1-{1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide
• 别名: N,2-dimethyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-2-phenylethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8679905
• LogD (pH = 7.4): 2.869052
• Log P: 2.8690655
• 摩尔折射率: 143.8642 cm^3
• 极化性: 50.29321 Å^3
• 极化表面积: 71.58 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: 2.48
• LOG S: -4.66
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 8