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

• ChemBase编号: 385225
• 分子式: C29H39N5O2
• 平均质量: 489.65226
• 单一同位素质量: 489.31037551
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CCC(C(N(Cc2ncccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C29H39N5O2/c1-22-18-23(2)34(31-22)17-13-29(35)33-15-11-25(12-16-33)28(20-24-8-7-10-27(19-24)36-4)32(3)21-26-9-5-6-14-30-26/h5-10,14,18-19,25,28H,11-13,15-17,20-21H2,1-4H3
• InChIKey: HQYGGJBGVQSQDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09813171
• LogD (pH = 7.4): 1.8242885
• Log P: 3.0783525
• 摩尔折射率: 154.8058 cm^3
• 极化性: 55.496784 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.65
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9