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

• ChemBase编号: 439081
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: C(=O)(C1CN(C2CCN(Cc3cn(nc3)CC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H35N5O/c1-2-26-16-18(14-22-26)15-23-12-7-20(8-13-23)25-11-5-6-19(17-25)21(27)24-9-3-4-10-24/h14,16,19-20H,2-13,15,17H2,1H3
• InChIKey: BRTOSTIJGZECKM-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}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(1-ethyl-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): -3.4171417
• LogD (pH = 7.4): -1.6309034
• Log P: 1.0013418
• 摩尔折射率: 121.0883 cm^3
• 极化性: 42.2753 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.04
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5