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

• ChemBase编号: 533002
• 分子式: C31H36N4O3
• 平均质量: 512.64254
• 单一同位素质量: 512.27874103
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CCC(Oc3cc(CN(Cc4cocc4)C)ccc3)CC2)ccc1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C31H36N4O3/c1-23-16-24(2)35(32-23)21-25-6-4-8-28(17-25)31(36)34-13-10-29(11-14-34)38-30-9-5-7-26(18-30)19-33(3)20-27-12-15-37-22-27/h4-9,12,15-18,22,29H,10-11,13-14,19-21H2,1-3H3
• InChIKey: OVTQEDOVGAPPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidin-4-yl)oxy]phenyl}methyl)(furan-3-ylmethyl)methylamine
• IUPAC传统名: ({3-[(1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}piperidin-4-yl)oxy]phenyl}methyl)(furan-3-ylmethyl)methylamine
• 别名: 1-{3-[(1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]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): 1.9211261
• LogD (pH = 7.4): 3.6574235
• Log P: 4.2128296
• 摩尔折射率: 161.8399 cm^3
• 极化性: 57.097454 Å^3
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.09
• LOG S: -5.89
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 9