(3R,4R)-4-cyclobutyl-1-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-methylpiperidin-4-ol

• ChemBase编号: 665329
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: [C@]1([C@@H](CN(CC1)Cc1ccc(cc1)OCCO)C)(C1CCC1)O
• Canonical SMILES: OCCOc1ccc(cc1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C19H29NO3/c1-15-13-20(10-9-19(15,22)17-3-2-4-17)14-16-5-7-18(8-6-16)23-12-11-21/h5-8,15,17,21-22H,2-4,9-14H2,1H3/t15-,19+/m1/s1
• InChIKey: RXBOHGRMQARWQN-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-[4-(2-hydroxyethoxy)benzyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.220059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0582025
• LogD (pH = 7.4): 0.6256467
• Log P: 2.0131671
• 摩尔折射率: 91.9295 cm^3
• 极化性: 36.24795 Å^3
• 极化表面积: 52.93 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: 1.81
• LOG S: -2.07
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6