1,5-dimethyl-4-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}-1H-pyrazole

• ChemBase编号: 342157
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(c(n(nc1)C)C)CN1CC2N(CC1)CCCC2
• Canonical SMILES: Cn1ncc(c1C)CN1CCN2C(C1)CCCC2
• InChI: InChI=1S/C14H24N4/c1-12-13(9-15-16(12)2)10-17-7-8-18-6-4-3-5-14(18)11-17/h9,14H,3-8,10-11H2,1-2H3
• InChIKey: RJJWRYWZCYGATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}-1H-pyrazole
• IUPAC传统名: 1,5-dimethyl-4-{octahydropyrido[1,2-a]piperazin-2-ylmethyl}pyrazole
• 别名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]octahydro-2H-pyrido[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9054459
• LogD (pH = 7.4): -0.17559004
• Log P: 1.2993168
• 摩尔折射率: 86.5161 cm^3
• 极化性: 28.82895 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.52
• LOG S: -0.45
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 2