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

• ChemBase编号: 726361
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: [C@]1([C@@H](CN(CC1)CCCOc1ccc(C(=O)N)cc1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CCCOc2ccc(cc2)C(=O)N)CC[C@@]1(O)C1CCC1
• InChI: InChI=1S/C20H30N2O3/c1-15-14-22(12-10-20(15,24)17-4-2-5-17)11-3-13-25-18-8-6-16(7-9-18)19(21)23/h6-9,15,17,24H,2-5,10-14H2,1H3,(H2,21,23)/t15-,20+/m1/s1
• InChIKey: CKTSBMBVBYELRA-QRWLVFNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.117061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5592713
• LogD (pH = 7.4): -0.018103708
• Log P: 1.6911169
• 摩尔折射率: 99.0574 cm^3
• 极化性: 38.463963 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.75
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 7