(3R,4R)-4-cyclobutyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methylpiperidin-4-ol

• ChemBase编号: 793562
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: [C@]1([C@@H](CN(Cc2cc3c(c(c2)OC)OCO3)CC1)C)(C1CCC1)O
• Canonical SMILES: COc1cc(CN2CC[C@@]([C@@H](C2)C)(O)C2CCC2)cc2c1OCO2
• InChI: InChI=1S/C19H27NO4/c1-13-10-20(7-6-19(13,21)15-4-3-5-15)11-14-8-16(22-2)18-17(9-14)23-12-24-18/h8-9,13,15,21H,3-7,10-12H2,1-2H3/t13-,19+/m1/s1
• InChIKey: YBMZJPPHMMFLMQ-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.281131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23367846
• LogD (pH = 7.4): 1.5383438
• Log P: 2.3265026
• 摩尔折射率: 91.4041 cm^3
• 极化性: 36.2574 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.1
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 4