N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 534486
• 分子式: C29H39N5O2
• 平均质量: 489.65226
• 单一同位素质量: 489.31037551
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(N(C(=O)c2ncccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C29H39N5O2/c1-6-34-22(3)26(21(2)31-34)20-33-16-13-24(14-17-33)28(19-23-10-9-11-25(18-23)36-5)32(4)29(35)27-12-7-8-15-30-27/h7-12,15,18,24,28H,6,13-14,16-17,19-20H2,1-5H3
• InChIKey: HWDIRPJFYNVOIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-2-carboxamide
• 别名: N-[1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78629655
• LogD (pH = 7.4): 2.5335126
• Log P: 3.6821258
• 摩尔折射率: 156.1768 cm^3
• 极化性: 55.27866 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.99
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7