3-[5-(aminomethyl)pyridin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 537358
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1c(c2cc(cc(c2)CCC2NCCCC2)O)ccc(c1)CN
• Canonical SMILES: NCc1ccc(nc1)c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C19H25N3O/c20-12-15-5-7-19(22-13-15)16-9-14(10-18(23)11-16)4-6-17-3-1-2-8-21-17/h5,7,9-11,13,17,21,23H,1-4,6,8,12,20H2
• InChIKey: HOOLRCBKNCVRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(aminomethyl)pyridin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[5-(aminomethyl)pyridin-2-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-[5-(aminomethyl)pyridin-2-yl]-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.703554
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3564644
• LogD (pH = 7.4): -1.5824742
• Log P: 1.9297892
• 摩尔折射率: 93.5358 cm^3
• 极化性: 38.029552 Å^3
• 极化表面积: 71.17 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: 4
• 质子供体: 3
• Log P: 1.98
• LOG S: -1.57
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 5