N,1-dimethyl-N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-2-phenylethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 762322
• 分子式: C28H38N4O2
• 平均质量: 462.62692
• 单一同位素质量: 462.29947648
• SMILES: c1(C(=O)N(C(C2CCN(CCC(c3oc(cc3)C)C)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1)C
• InChI: InChI=1S/C28H38N4O2/c1-21(27-11-10-22(2)34-27)12-17-32-18-13-24(14-19-32)26(20-23-8-6-5-7-9-23)31(4)28(33)25-15-16-30(3)29-25/h5-11,15-16,21,24,26H,12-14,17-20H2,1-4H3
• InChIKey: FCKUEOGLBRZELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-2-phenylethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-(1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-2-phenylethyl)pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-(1-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}-2-phenylethyl)-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): 1.324844
• LogD (pH = 7.4): 2.8700504
• Log P: 4.571833
• 摩尔折射率: 148.9029 cm^3
• 极化性: 52.37949 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.8
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 9