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

• ChemBase编号: 429890
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc(c4occc4)ccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1cccc(c1)c1ccco1)Cc1ccccc1)C
• InChI: InChI=1S/C30H34N4O2/c1-32-16-15-27(31-32)30(35)33(2)28(21-23-8-4-3-5-9-23)25-13-17-34(18-14-25)22-24-10-6-11-26(20-24)29-12-7-19-36-29/h3-12,15-16,19-20,25,28H,13-14,17-18,21-22H2,1-2H3
• InChIKey: DNERCHDTHBAQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[3-(2-furyl)benzyl]-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): 2.017947
• LogD (pH = 7.4): 3.7078815
• Log P: 5.077202
• 摩尔折射率: 154.9078 cm^3
• 极化性: 56.14685 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.75
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 8