1-[1-({1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]cyclopentan-1-ol

• ChemBase编号: 748680
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nnn(c1)CC1CN(Cc2c(nccc2)N)CCC1)C1(O)CCCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)Cn1nnc(c1)C1(O)CCCC1
• InChI: InChI=1S/C19H28N6O/c20-18-16(6-3-9-21-18)13-24-10-4-5-15(11-24)12-25-14-17(22-23-25)19(26)7-1-2-8-19/h3,6,9,14-15,26H,1-2,4-5,7-8,10-13H2,(H2,20,21)
• InChIKey: RRYWWBAQVHYQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]cyclopentan-1-ol
• IUPAC传统名: 1-[1-({1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]cyclopentan-1-ol
• 别名: 1-[1-({1-[(2-amino-3-pyridinyl)methyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]cyclopentanol

理论计算性质

JChem

• Acid pKa: 13.223837
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0859216
• LogD (pH = 7.4): 0.72589207
• Log P: 1.718497
• 摩尔折射率: 113.705 cm^3
• 极化性: 38.79834 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 0.9
• LOG S: -1.55
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5