1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 751252
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C17H27N3O2/c1-4-15-12-20(9-7-17(15,2)22)16(21)13-19(3)11-14-6-5-8-18-10-14/h5-6,8,10,15,22H,4,7,9,11-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: TXIYKQQKHWVBMG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91961384
• LogD (pH = 7.4): 0.25288525
• Log P: 0.33789146
• 摩尔折射率: 87.5239 cm^3
• 极化性: 34.14926 Å^3
• 极化表面积: 56.67 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: 1.35
• LOG S: -1.28
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5