methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanoate

• ChemBase编号: 343244
• 分子式: C26H37N3O3S
• 平均质量: 471.65528
• 单一同位素质量: 471.25556306
• SMILES: N1([C@H]2[C@H](CN(Cc3sc(cc3)C)CC2)CCC(=O)OC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccc(s1)C
• InChI: InChI=1S/C26H37N3O3S/c1-20-8-10-22(33-20)19-27-13-12-23(21(18-27)9-11-26(30)32-3)28-14-16-29(17-15-28)24-6-4-5-7-25(24)31-2/h4-8,10,21,23H,9,11-19H2,1-3H3/t21-,23+/m0/s1
• InChIKey: XQFGYRWQYZFYIV-JTHBVZDNSA-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-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.511361
• LogD (pH = 7.4): 1.9973559
• Log P: 4.274873
• 摩尔折射率: 135.0627 cm^3
• 极化性: 52.134453 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.92
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7