[1-(2-aminopyridin-4-yl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 725752
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: N1(c2cc(ncc2)N)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccnc(c1)N)CC1CC1
• InChI: InChI=1S/C15H23N3O/c16-14-8-13(4-6-17-14)18-7-1-5-15(10-18,11-19)9-12-2-3-12/h4,6,8,12,19H,1-3,5,7,9-11H2,(H2,16,17)
• InChIKey: PTUQSCSJWKTOJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-aminopyridin-4-yl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(2-aminopyridin-4-yl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol
• 别名: [1-(2-aminopyridin-4-yl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16440183
• LogD (pH = 7.4): 0.2175544
• Log P: 1.654148
• 摩尔折射率: 78.0784 cm^3
• 极化性: 29.28096 Å^3
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.81
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 4