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

• ChemBase编号: 716981
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1occc1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1ccco1)CCc1ccccn1
• InChI: InChI=1S/C18H25N3O2/c1-20(10-7-15-5-2-3-9-19-15)17-8-11-21(14-18(17)22)13-16-6-4-12-23-16/h2-6,9,12,17-18,22H,7-8,10-11,13-14H2,1H3/t17-,18-/m1/s1
• InChIKey: GETJKERUQINXFA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(furan-2-ylmethyl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(furan-2-ylmethyl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-(2-furylmethyl)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9073274
• LogD (pH = 7.4): -0.7018781
• Log P: 1.136686
• 摩尔折射率: 90.1727 cm^3
• 极化性: 35.32521 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -0.96
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6