(3S,4S)-4-methyl-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidine-3,4-diol

• ChemBase编号: 393778
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C19H24N2O3/c1-19(23)8-10-21(13-18(19)22)12-15-5-4-7-17(11-15)24-14-16-6-2-3-9-20-16/h2-7,9,11,18,22-23H,8,10,12-14H2,1H3/t18-,19-/m0/s1
• InChIKey: FXHUKAUTPKZMFH-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[3-(pyridin-2-ylmethoxy)benzyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.4797535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2446002
• LogD (pH = 7.4): 0.52975994
• Log P: 1.2535855
• 摩尔折射率: 92.457 cm^3
• 极化性: 36.46003 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -0.13
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 5