methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-4-ylmethyl)piperidin-3-yl]propanoate

• ChemBase编号: 631376
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccncc2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccncc1
• InChI: InChI=1S/C26H36N4O3/c1-32-25-6-4-3-5-24(25)30-17-15-29(16-18-30)23-11-14-28(19-21-9-12-27-13-10-21)20-22(23)7-8-26(31)33-2/h3-6,9-10,12-13,22-23H,7-8,11,14-20H2,1-2H3/t22-,23+/m0/s1
• InChIKey: RUZWKDGGZYHSPD-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-4-ylmethyl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-4-ylmethyl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(4-pyridinylmethyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9817613
• LogD (pH = 7.4): 0.6922639
• Log P: 2.498458
• 摩尔折射率: 130.9596 cm^3
• 极化性: 50.822556 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.78
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 7