1-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 334618
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(c([nH]nc1C)C)CN1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H35N5O/c1-16-20(17(2)23-22-16)15-24-12-7-19(8-13-24)26-11-5-6-18(14-26)21(27)25-9-3-4-10-25/h18-19H,3-15H2,1-2H3,(H,22,23)
• InChIKey: LGFRNINKDYHBTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 15.047317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.977032
• LogD (pH = 7.4): -1.8621573
• Log P: 0.8517893
• 摩尔折射率: 110.8649 cm^3
• 极化性: 42.197014 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.5
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4