4-{3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propoxy}benzamide

• ChemBase编号: 829975
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: [C@@]1([C@@H](CN(CC1)CCCOc1ccc(C(=O)N)cc1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(CCCOc2ccc(cc2)C(=O)N)CC[C@]1(C)O
• InChI: InChI=1S/C17H26N2O3/c1-13-12-19(10-8-17(13,2)21)9-3-11-22-15-6-4-14(5-7-15)16(18)20/h4-7,13,21H,3,8-12H2,1-2H3,(H2,18,20)/t13-,17+/m1/s1
• InChIKey: GCUDKZXPLFOTEL-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propoxy}benzamide
• IUPAC传统名: 4-{3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propoxy}benzamide
• 别名: 4-{3-[(3R*,4S*)-4-hydroxy-3,4-dimethyl-1-piperidinyl]propoxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.36479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4398072
• LogD (pH = 7.4): -0.91376245
• Log P: 0.82277894
• 摩尔折射率: 87.263 cm^3
• 极化性: 33.66957 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.66
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6