(3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 402760
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(oc(cc1)C)c1c(CN2C[C@H]([C@@H](CC2)N(CCc2ncccc2)C)O)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C25H31N3O2/c1-19-10-11-25(30-19)22-9-4-3-7-20(22)17-28-16-13-23(24(29)18-28)27(2)15-12-21-8-5-6-14-26-21/h3-11,14,23-24,29H,12-13,15-18H2,1-2H3/t23-,24-/m1/s1
• InChIKey: HAIBFHCLMGEZMJ-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-1-[2-(5-methyl-2-furyl)benzyl]-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5448874
• LogD (pH = 7.4): 0.98870295
• Log P: 2.9834726
• 摩尔折射率: 120.4586 cm^3
• 极化性: 48.088497 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.34
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 7