(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[(5-propylfuran-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 436621
• 分子式: C19H31NO3
• 平均质量: 321.45434
• 单一同位素质量: 321.23039386
• SMILES: [C@]1([C@@H](CN(Cc2oc(cc2)CCC)CC1)C)(C1CCOCC1)O
• Canonical SMILES: CCCc1ccc(o1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H31NO3/c1-3-4-17-5-6-18(23-17)14-20-10-9-19(21,15(2)13-20)16-7-11-22-12-8-16/h5-6,15-16,21H,3-4,7-14H2,1-2H3/t15-,19+/m1/s1
• InChIKey: CKQPYAHBHXHMSJ-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[(5-propylfuran-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[(5-propylfuran-2-yl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[(5-propyl-2-furyl)methyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6415976
• LogD (pH = 7.4): 1.0975928
• Log P: 2.2844803
• 摩尔折射率: 92.5901 cm^3
• 极化性: 36.115574 Å^3
• 极化表面积: 45.84 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: 2.53
• LOG S: -2.7
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 5