4-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]-1-(2-methylpropyl)piperidine

• ChemBase编号: 780802
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)C(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C19H32N4O/c1-14(2)12-22-8-5-16(6-9-22)17-7-10-23(13-17)19(24)18-11-15(3)20-21(18)4/h11,14,16-17H,5-10,12-13H2,1-4H3
• InChIKey: PURVFHWXNLAEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]-1-(2-methylpropyl)piperidine
• IUPAC传统名: 4-[1-(2,5-dimethylpyrazole-3-carbonyl)pyrrolidin-3-yl]-1-(2-methylpropyl)piperidine
• 别名: 4-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}-1-isobutylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7250555
• LogD (pH = 7.4): -0.8638254
• Log P: 1.7402345
• 摩尔折射率: 109.7335 cm^3
• 极化性: 37.506947 Å^3
• 极化表面积: 41.37 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: 2.17
• LOG S: -4.03
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3