1-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 542286
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: n1(ncc(c1)C)CC1CCN(C(=O)CC2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C20H34N4O/c1-3-8-22-9-4-18(5-10-22)13-20(25)23-11-6-19(7-12-23)16-24-15-17(2)14-21-24/h14-15,18-19H,3-13,16H2,1-2H3
• InChIKey: HOGNRDAJZJGESD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[(1-propyl-4-piperidinyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1572672
• LogD (pH = 7.4): 0.24094884
• Log P: 2.183386
• 摩尔折射率: 114.1169 cm^3
• 极化性: 39.56211 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6