[3-(cyclopropylmethyl)-1-[3-(dimethylamino)pyrazin-2-yl]piperidin-3-yl]methanol

• ChemBase编号: 649108
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(N2CC(CC3CC3)(CO)CCC2)c(nccn1)N(C)C
• Canonical SMILES: OCC1(CCCN(C1)c1nccnc1N(C)C)CC1CC1
• InChI: InChI=1S/C16H26N4O/c1-19(2)14-15(18-8-7-17-14)20-9-3-6-16(11-20,12-21)10-13-4-5-13/h7-8,13,21H,3-6,9-12H2,1-2H3
• InChIKey: PXTQEICXUBUMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[3-(dimethylamino)pyrazin-2-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[3-(dimethylamino)pyrazin-2-yl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[3-(dimethylamino)pyrazin-2-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9673121
• LogD (pH = 7.4): 1.9678955
• Log P: 1.9679029
• 摩尔折射率: 85.9632 cm^3
• 极化性: 32.07672 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.38
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5