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

• ChemBase编号: 612759
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)c2cc(c3occc3)ccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cccc(c1)c1ccco1)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C31H36N4O2/c1-23-28(22-34(3)32-23)21-33(2)29(19-24-9-5-4-6-10-24)25-14-16-35(17-15-25)31(36)27-12-7-11-26(20-27)30-13-8-18-37-30/h4-13,18,20,22,25,29H,14-17,19,21H2,1-3H3
• InChIKey: OCMVEVOGZHNYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](1-{1-[3-(furan-2-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](1-{1-[3-(furan-2-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-{1-[3-(2-furyl)benzoyl]-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): 1.4662797
• LogD (pH = 7.4): 2.8290563
• Log P: 4.822722
• 摩尔折射率: 159.8713 cm^3
• 极化性: 57.821102 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -6.38
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 8