{[3-({1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(furan-3-ylmethyl)methylamine

• ChemBase编号: 339793
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CCC(Oc3cc(CN(Cc4cocc4)C)ccc3)CC2)ccc1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C30H34N4O3/c1-22-16-23(2)34(31-22)27-8-5-7-26(18-27)30(35)33-13-10-28(11-14-33)37-29-9-4-6-24(17-29)19-32(3)20-25-12-15-36-21-25/h4-9,12,15-18,21,28H,10-11,13-14,19-20H2,1-3H3
• InChIKey: UZRYCWYUGRTPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-({1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(furan-3-ylmethyl)methylamine
• IUPAC传统名: {[3-({1-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(furan-3-ylmethyl)methylamine
• 别名: 1-[3-({1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}oxy)phenyl]-N-(3-furylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8560656
• LogD (pH = 7.4): 3.5909271
• Log P: 4.1463146
• 摩尔折射率: 146.6856 cm^3
• 极化性: 56.01852 Å^3
• 极化表面积: 63.74 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: 6
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.86
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 8