methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-yl]propanoate

• ChemBase编号: 426450
• 分子式: C24H32FN3O2S
• 平均质量: 445.5931832
• 单一同位素质量: 445.2199265
• SMILES: N1([C@H]2[C@H](CN(Cc3sccc3)CC2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1cccs1
• InChI: InChI=1S/C24H32FN3O2S/c1-30-24(29)9-8-19-17-26(18-20-5-4-16-31-20)11-10-22(19)27-12-14-28(15-13-27)23-7-3-2-6-21(23)25/h2-7,16,19,22H,8-15,17-18H2,1H3/t19-,22+/m0/s1
• InChIKey: GRRZZOMMLVQCNV-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(2-thienylmethyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5708182
• LogD (pH = 7.4): 1.9112397
• Log P: 3.929385
• 摩尔折射率: 123.7596 cm^3
• 极化性: 47.519054 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.65
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7