(3R,4R)-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 550743
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: c1(c(nn(c1)CCO)C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: OCCn1nc(c(c1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C18H31N3O3/c1-14-11-20(12-16-13-21(7-8-22)19-15(16)2)6-5-18(14,23)17-3-9-24-10-4-17/h13-14,17,22-23H,3-12H2,1-2H3/t14-,18+/m1/s1
• InChIKey: XMQFZZZUXAHDPV-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.241822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9328384
• LogD (pH = 7.4): -1.178305
• Log P: -0.07329049
• 摩尔折射率: 105.7117 cm^3
• 极化性: 36.607574 Å^3
• 极化表面积: 70.75 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: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -0.34
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5