N-cyclohexyl-3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propanamide

• ChemBase编号: 388032
• 分子式: C20H36N2O3
• 平均质量: 352.51144
• 单一同位素质量: 352.27259302
• SMILES: [C@]1([C@@H](CN(CC1)CCC(=O)NC1CCCCC1)C)(C1CCOCC1)O
• Canonical SMILES: O=C(NC1CCCCC1)CCN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H36N2O3/c1-16-15-22(11-7-19(23)21-18-5-3-2-4-6-18)12-10-20(16,24)17-8-13-25-14-9-17/h16-18,24H,2-15H2,1H3,(H,21,23)/t16-,20+/m1/s1
• InChIKey: JXNZRQAZJONDJD-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]propanamide
• 别名: N-cyclohexyl-3-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.262836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0309525
• LogD (pH = 7.4): -0.55071115
• Log P: 1.2641082
• 摩尔折射率: 99.829 cm^3
• 极化性: 39.42733 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.52
• LOG S: -3.07
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5