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

• ChemBase编号: 563117
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1cc(c2occc2)ccc1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1cccc(c1)c1ccco1)CCc1ccccn1
• InChI: InChI=1S/C24H29N3O2/c1-26(13-10-21-8-2-3-12-25-21)22-11-14-27(18-23(22)28)17-19-6-4-7-20(16-19)24-9-5-15-29-24/h2-9,12,15-16,22-23,28H,10-11,13-14,17-18H2,1H3/t22-,23-/m1/s1
• InChIKey: WSNFORRPEDLHOQ-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5984428
• LogD (pH = 7.4): 0.85495293
• Log P: 2.7839115
• 摩尔折射率: 115.3089 cm^3
• 极化性: 46.32217 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: 3.53
• LOG S: -3.18
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 7