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

• ChemBase编号: 465985
• 分子式: C29H41N3O4
• 平均质量: 495.65354
• 单一同位素质量: 495.30970681
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(cc2)OCC)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C29H41N3O4/c1-4-36-25-12-9-23(10-13-25)21-30-16-15-26(24(22-30)11-14-29(33)35-3)31-17-19-32(20-18-31)27-7-5-6-8-28(27)34-2/h5-10,12-13,24,26H,4,11,14-22H2,1-3H3/t24-,26+/m0/s1
• InChIKey: QNWKUSBOHJKMIR-AZGAKELHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.69471085
• LogD (pH = 7.4): 1.9821569
• Log P: 3.915267
• 摩尔折射率: 144.3283 cm^3
• 极化性: 56.082275 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.12
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7