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

• ChemBase编号: 722943
• 分子式: C29H41N3O5
• 平均质量: 511.65294
• 单一同位素质量: 511.30462143
• SMILES: N1([C@H]2[C@H](CN(Cc3c(c(OCC)ccc3)O)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C29H41N3O5/c1-4-37-27-11-7-8-23(29(27)34)21-30-15-14-24(22(20-30)12-13-28(33)36-3)31-16-18-32(19-17-31)25-9-5-6-10-26(25)35-2/h5-11,22,24,34H,4,12-21H2,1-3H3/t22-,24+/m0/s1
• InChIKey: UATNLWVFQWOLNF-LADGPHEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.54284
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1686764
• LogD (pH = 7.4): 1.4168193
• Log P: 2.5371928
• 摩尔折射率: 146.3092 cm^3
• 极化性: 56.68637 Å^3
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.33
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 7