methyl 3-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoate

• ChemBase编号: 445382
• 分子式: C21H31ClFN3O2
• 平均质量: 411.9411432
• 单一同位素质量: 411.20888315
• SMILES: c1(CN2C[C@@H]([C@H](N3CCN(CC3)C)CC2)CCC(=O)OC)c(F)cccc1Cl
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H31ClFN3O2/c1-24-10-12-26(13-11-24)20-8-9-25(14-16(20)6-7-21(27)28-2)15-17-18(22)4-3-5-19(17)23/h3-5,16,20H,6-15H2,1-2H3/t16-,20+/m0/s1
• InChIKey: FQHQRXFDIJMBFS-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(2-chloro-6-fluorobenzyl)-4-(4-methyl-1-piperazinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8786563
• LogD (pH = 7.4): 1.0985745
• Log P: 2.729428
• 摩尔折射率: 111.176 cm^3
• 极化性: 43.379574 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -0.96
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6