methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl]propanoate

• ChemBase编号: 787530
• 分子式: C30H41N3O4
• 平均质量: 507.66424
• 单一同位素质量: 507.30970681
• SMILES: N1([C@H]2[C@H](CN(Cc3c(OCC=C)cccc3)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: C=CCOc1ccccc1CN1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C30H41N3O4/c1-4-21-37-28-11-7-5-9-25(28)23-31-16-15-26(24(22-31)13-14-30(34)36-3)32-17-19-33(20-18-32)27-10-6-8-12-29(27)35-2/h4-12,24,26H,1,13-23H2,2-3H3/t24-,26+/m0/s1
• InChIKey: XVQABBJPZGPXMH-AZGAKELHSA-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-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-1-[2-(allyloxy)benzyl]-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): -0.23416837
• LogD (pH = 7.4): 2.4602387
• Log P: 4.289709
• 摩尔折射率: 148.7424 cm^3
• 极化性: 57.685406 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.91
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 10