(3R,4R)-4-cyclobutyl-3-methyl-1-(pyridin-4-yl)piperidin-4-ol

• ChemBase编号: 731405
• 分子式: C15H22N2O
• 平均质量: 246.34798
• 单一同位素质量: 246.17321333
• SMILES: N1(C[C@H]([C@@](CC1)(C1CCC1)O)C)c1ccncc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)c1ccncc1
• InChI: InChI=1S/C15H22N2O/c1-12-11-17(14-5-8-16-9-6-14)10-7-15(12,18)13-3-2-4-13/h5-6,8-9,12-13,18H,2-4,7,10-11H2,1H3/t12-,15+/m1/s1
• InChIKey: OTZWKUJCCWCEMW-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-(pyridin-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-(pyridin-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(4-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82688457
• LogD (pH = 7.4): 0.9701398
• Log P: 1.8099151
• 摩尔折射率: 72.903 cm^3
• 极化性: 28.142069 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.06
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2