1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 415591
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: c1(cn(nc1)CC)CN1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H34N6O/c1-2-29-17-19(14-26-29)16-27-12-8-22(9-13-27)28-11-5-6-20(18-28)23(30)25-15-21-7-3-4-10-24-21/h3-4,7,10,14,17,20,22H,2,5-6,8-9,11-13,15-16,18H2,1H3,(H,25,30)
• InChIKey: JIPPRPZVBAXZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 130.5841 cm^3
• 极化性: 46.173233 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子供体: 1
• LogD (pH = 5.5): -3.4509368
• LogD (pH = 7.4): -1.6805996
• Log P: 0.9601409
• Acid pKa: 14.325986
• 质子受体: 5

Provided by Chembridge

• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.24
• 质子受体: 5