4-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}benzamide

• ChemBase编号: 508617
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: [C@]1([C@@H](CN(CC1)Cc1ccc(C(=O)N)cc1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H28N2O3/c1-14-12-21(13-15-2-4-16(5-3-15)18(20)22)9-8-19(14,23)17-6-10-24-11-7-17/h2-5,14,17,23H,6-13H2,1H3,(H2,20,22)/t14-,19+/m1/s1
• InChIKey: PVOIUDOCOGTLCV-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1364648
• LogD (pH = 7.4): -0.43962845
• Log P: 0.9082216
• 摩尔折射率: 95.0029 cm^3
• 极化性: 36.63587 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.94
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4