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

• ChemBase编号: 854012
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(cn(nc1)C)CN1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H32N6O/c1-26-15-19(14-25-26)16-27-10-6-21(7-11-27)28-9-3-5-20(17-28)22(29)24-13-18-4-2-8-23-12-18/h2,4,8,12,14-15,20-21H,3,5-7,9-11,13,16-17H2,1H3,(H,24,29)
• InChIKey: YKUDHIDMEIKMSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.444246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0029454
• LogD (pH = 7.4): -2.1474137
• Log P: 0.521861
• 摩尔折射率: 126.3577 cm^3
• 极化性: 44.33046 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.99
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6