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

• ChemBase编号: 510806
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)C1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCC(CC1)N1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C25H36N4O2/c1-27(15-10-20-7-5-6-14-26-20)22-13-18-29(19-24(22)30)21-11-16-28(17-12-21)23-8-3-4-9-25(23)31-2/h3-9,14,21-22,24,30H,10-13,15-19H2,1-2H3/t22-,24-/m1/s1
• InChIKey: KMYQOZZFNQBLRH-ISKFKSNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7443235
• LogD (pH = 7.4): -0.15045363
• Log P: 2.1122212
• 摩尔折射率: 125.582 cm^3
• 极化性: 48.769367 Å^3
• 极化表面积: 52.07 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: 2.62
• LOG S: -3.47
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6