(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[3-(pyridin-3-yl)propyl]piperidin-4-ol

• ChemBase编号: 737195
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: [C@]1([C@@H](CN(CC1)CCCc1cnccc1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CCCc2cccnc2)CC[C@@]1(O)C1CCOCC1
• InChI: InChI=1S/C19H30N2O2/c1-16-15-21(10-3-5-17-4-2-9-20-14-17)11-8-19(16,22)18-6-12-23-13-7-18/h2,4,9,14,16,18,22H,3,5-8,10-13,15H2,1H3/t16-,19+/m1/s1
• InChIKey: VKWKHKFRSGIDBH-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[3-(pyridin-3-yl)propyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[3-(pyridin-3-yl)propyl]piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-(3-pyridin-3-ylpropyl)-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.273097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9160604
• LogD (pH = 7.4): -0.35567966
• Log P: 1.5731387
• 摩尔折射率: 93.1236 cm^3
• 极化性: 36.51608 Å^3
• 极化表面积: 45.59 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: 1.43
• LOG S: -0.44
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5