2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 468900
• 分子式: C28H37N5O
• 平均质量: 459.62628
• 单一同位素质量: 459.29981083
• SMILES: n1(C(C(=O)N2CCC(C(N(Cc3ccncc3)C)Cc3ccccc3)CC2)C)nc(cc1C)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)C(n1nc(cc1C)C)C)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C28H37N5O/c1-21-18-22(2)33(30-21)23(3)28(34)32-16-12-26(13-17-32)27(19-24-8-6-5-7-9-24)31(4)20-25-10-14-29-15-11-25/h5-11,14-15,18,23,26-27H,12-13,16-17,19-20H2,1-4H3
• InChIKey: UBVNZDMQVDEUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)propan-1-one
• 别名: (1-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-2-phenylethyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06852923
• LogD (pH = 7.4): 1.2599723
• Log P: 3.4863033
• 摩尔折射率: 148.6593 cm^3
• 极化性: 52.98827 Å^3
• 极化表面积: 54.26 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: 3.2
• LOG S: -4.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8