(3R,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 655345
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3cc(c(cc3C)OC)C)CC2)O)CC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H34N4O2/c1-18-15-23(30-3)19(2)14-20(18)16-26-9-7-21(22(29)17-26)27-10-12-28(13-11-27)24-6-4-5-8-25-24/h4-6,8,14-15,21-22,29H,7,9-13,16-17H2,1-3H3/t21-,22-/m1/s1
• InChIKey: WCGTXWSXBQHYRD-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(4-methoxy-2,5-dimethylbenzyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.849055
• LogD (pH = 7.4): 1.7689451
• Log P: 3.2353504
• 摩尔折射率: 122.3997 cm^3
• 极化性: 46.84323 Å^3
• 极化表面积: 52.07 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: 1
• Log P: 2.83
• LOG S: -3.17
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 4