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

• ChemBase编号: 479576
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3cc(c4occc4)ccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)c1cccc(c1)c1ccco1)Cc1ccccc1)C
• InChI: InChI=1S/C30H32N4O3/c1-32-16-15-26(31-32)30(36)33(2)27(20-22-8-4-3-5-9-22)23-13-17-34(18-14-23)29(35)25-11-6-10-24(21-25)28-12-7-19-37-28/h3-12,15-16,19,21,23,27H,13-14,17-18,20H2,1-2H3
• InChIKey: MNLYHLNGSWBNEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(furan-2-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[3-(furan-2-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[3-(2-furyl)benzoyl]-4-piperidinyl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4337964
• LogD (pH = 7.4): 4.433798
• Log P: 4.433798
• 摩尔折射率: 155.2369 cm^3
• 极化性: 55.583115 Å^3
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -6.8
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 7