(3R,4R)-4-cyclobutyl-1-[3-(dimethylamino)pyrazin-2-yl]-3-methylpiperidin-4-ol

• ChemBase编号: 849997
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(c2c(nccn2)N(C)C)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)c1nccnc1N(C)C
• InChI: InChI=1S/C16H26N4O/c1-12-11-20(10-7-16(12,21)13-5-4-6-13)15-14(19(2)3)17-8-9-18-15/h8-9,12-13,21H,4-7,10-11H2,1-3H3/t12-,16+/m1/s1
• InChIKey: NCDPQHDWLRCNMO-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-[3-(dimethylamino)pyrazin-2-yl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-[3-(dimethylamino)pyrazin-2-yl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-[3-(dimethylamino)-2-pyrazinyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8886095
• LogD (pH = 7.4): 1.889194
• Log P: 1.8892015
• 摩尔折射率: 85.8017 cm^3
• 极化性: 32.076725 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.64
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3