1-[1-(4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 321627
• 分子式: C18H28ClN5O3
• 平均质量: 397.89962
• 单一同位素质量: 397.18806746
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)c(c[nH]n1)Cl
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C18H28ClN5O3/c1-27-10-6-20-17(25)13-3-2-7-24(12-13)14-4-8-23(9-5-14)18(26)16-15(19)11-21-22-16/h11,13-14H,2-10,12H2,1H3,(H,20,25)(H,21,22)
• InChIKey: ZIQVDORZLXDHQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.19715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1678224
• LogD (pH = 7.4): -1.8116267
• Log P: -0.15144973
• 摩尔折射率: 104.4914 cm^3
• 极化性: 39.73776 Å^3
• 极化表面积: 90.56 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: 2
• Log P: -0.19
• LOG S: -3.25
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6