3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-methoxyethyl)propanamide

• ChemBase编号: 425396
• 分子式: C28H38ClFN4O2
• 平均质量: 517.0783232
• 单一同位素质量: 516.26673238
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)NCCOC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C28H38ClFN4O2/c1-36-19-13-31-28(35)11-10-23-21-32(20-22-6-2-3-7-24(22)29)14-12-26(23)33-15-17-34(18-16-33)27-9-5-4-8-25(27)30/h2-9,23,26H,10-21H2,1H3,(H,31,35)/t23-,26+/m0/s1
• InChIKey: UVDCZKPKRHWVTM-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-methoxyethyl)propanamide
• 别名: 3-{(3S*,4R*)-1-(2-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.114642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07549176
• LogD (pH = 7.4): 2.5573063
• Log P: 3.844412
• 摩尔折射率: 144.6678 cm^3
• 极化性: 55.54801 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.96
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9