3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one

• ChemBase编号: 593277
• 分子式: C30H40ClFN4O
• 平均质量: 527.1162032
• 单一同位素质量: 526.28746782
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)N2CCCCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCCCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C30H40ClFN4O/c31-26-9-3-2-8-24(26)22-33-17-14-28(25(23-33)12-13-30(37)36-15-6-1-7-16-36)34-18-20-35(21-19-34)29-11-5-4-10-27(29)32/h2-5,8-11,25,28H,1,6-7,12-23H2/t25-,28+/m0/s1
• InChIKey: KWKSPCFYLIMDOD-LBNVMWSVSA-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]-1-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one
• 别名: 1-{(3S*,4R*)-1-(2-chlorobenzyl)-3-[3-oxo-3-(1-piperidinyl)propyl]-4-piperidinyl}-4-(2-fluorophenyl)piperazine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.28
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.1965091
• LogD (pH = 7.4): 3.678324
• Log P: 4.96543
• 摩尔折射率: 150.663 cm^3
• 极化性: 57.8014 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 4