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

• ChemBase编号: 780406
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(c(nn(c1)C)C)CN1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1cn(nc1C)C
• InChI: InChI=1S/C21H35N5O/c1-17-19(14-23(2)22-17)15-24-12-7-20(8-13-24)26-11-5-6-18(16-26)21(27)25-9-3-4-10-25/h14,18,20H,3-13,15-16H2,1-2H3
• InChIKey: CGEAMTYZESXASW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8735268
• LogD (pH = 7.4): -1.889604
• Log P: 0.775904
• 摩尔折射率: 120.9312 cm^3
• 极化性: 42.195057 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.24
• LOG S: -2.98
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4