3-[(dimethylamino)methyl]-1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-ol

• ChemBase编号: 858719
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: N1(CC(CN(C)C)(O)CCC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C16H27N3O/c1-4-14-6-7-15(17-10-14)11-19-9-5-8-16(20,13-19)12-18(2)3/h6-7,10,20H,4-5,8-9,11-13H2,1-3H3
• InChIKey: JNWVAEYJOBMBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(5-ethyl-2-pyridinyl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.534271
• LogD (pH = 7.4): -0.56049556
• Log P: 1.4543079
• 摩尔折射率: 82.976 cm^3
• 极化性: 32.55898 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 0.95
• LOG S: 0.27
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5