[3-(cyclopropylmethyl)-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]methanol

• ChemBase编号: 381545
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c1(N2CC(CC3CC3)(CO)CCC2)nc(cnc1C)C
• Canonical SMILES: OCC1(CCCN(C1)c1nc(C)cnc1C)CC1CC1
• InChI: InChI=1S/C16H25N3O/c1-12-9-17-13(2)15(18-12)19-7-3-6-16(10-19,11-20)8-14-4-5-14/h9,14,20H,3-8,10-11H2,1-2H3
• InChIKey: XDIYUHLKHXLTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(3,6-dimethyl-2-pyrazinyl)-3-piperidinyl]methanol

理论计算性质

JChem

• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.07004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5275548
• LogD (pH = 7.4): 1.5281345
• Log P: 1.5281419
• 摩尔折射率: 80.4041 cm^3
• 极化性: 30.7814 Å^3

Provided by Chembridge

• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.36