1-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one

• ChemBase编号: 557083
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)CCc2occc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CCc1ccco1)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C27H36N4O2/c1-21-24(20-30(3)28-21)19-29(2)26(18-22-8-5-4-6-9-22)23-13-15-31(16-14-23)27(32)12-11-25-10-7-17-33-25/h4-10,17,20,23,26H,11-16,18-19H2,1-3H3
• InChIKey: IHXJHHVUJAXLQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-phenylethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-{1-[3-(2-furyl)propanoyl]-4-piperidinyl}-N-methyl-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08788097
• LogD (pH = 7.4): 1.4506574
• Log P: 3.444323
• 摩尔折射率: 143.5415 cm^3
• 极化性: 50.73702 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: 2.73
• LOG S: -3.66
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 9