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

• ChemBase编号: 712775
• 分子式: C28H36N4O2
• 平均质量: 460.61104
• 单一同位素质量: 460.28382641
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)c2cc(OC)ccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O2/c1-21-25(20-31(3)29-21)19-30(2)27(17-22-9-6-5-7-10-22)23-13-15-32(16-14-23)28(33)24-11-8-12-26(18-24)34-4/h5-12,18,20,23,27H,13-17,19H2,1-4H3
• InChIKey: KGOCNFBTLBJXBZ-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-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl})methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl]({1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl})methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(3-methoxybenzoyl)-4-piperidinyl]-N-methyl-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6011365
• LogD (pH = 7.4): 1.9639131
• Log P: 3.9575787
• 摩尔折射率: 148.8074 cm^3
• 极化性: 52.494957 Å^3
• 极化表面积: 50.6 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: 3.5
• LOG S: -4.73
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7