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

• ChemBase编号: 753516
• 分子式: C31H46N4O4
• 平均质量: 538.72134
• 单一同位素质量: 538.35190597
• SMILES: N1([C@H]2[C@H](CN(Cc3c(cc(N(CC)CC)cc3)O)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: CCN(c1ccc(c(c1)O)CN1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCN(CC1)c1ccccc1OC)CC
• InChI: InChI=1S/C31H46N4O4/c1-5-33(6-2)26-13-11-25(29(36)21-26)23-32-16-15-27(24(22-32)12-14-31(37)39-4)34-17-19-35(20-18-34)28-9-7-8-10-30(28)38-3/h7-11,13,21,24,27,36H,5-6,12,14-20,22-23H2,1-4H3/t24-,27+/m0/s1
• InChIKey: GMBDNIPXDPJYET-RPLLCQBOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.596893
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.68147343
• LogD (pH = 7.4): 1.8258419
• Log P: 2.9949813
• 摩尔折射率: 159.0232 cm^3
• 极化性: 60.83206 Å^3
• 极化表面积: 68.72 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: 1
• Log P: 3.88
• LOG S: -5.12
• 极化表面积: 68.72 Å^2
• 可自由旋转的化学键: 7