N-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 514875
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(n(nc1)CC)C)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N4O2/c1-3-23-14(2)15(10-20-23)11-22-8-4-5-17(12-22)21-16-6-7-18-19(9-16)25-13-24-18/h6-7,9-10,17,21H,3-5,8,11-13H2,1-2H3
• InChIKey: HYZKVYMAAOYXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: N-1,3-benzodioxol-5-yl-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43362504
• LogD (pH = 7.4): 1.3395114
• Log P: 2.262169
• 摩尔折射率: 110.6633 cm^3
• 极化性: 37.54297 Å^3
• 极化表面积: 51.55 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.33
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4