3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(diethylamino)ethyl]propanamide

• ChemBase编号: 693024
• 分子式: C31H46FN5O
• 平均质量: 523.7282432
• 单一同位素质量: 523.36863934
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCCN(CC)CC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCN(CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1)CC
• InChI: InChI=1S/C31H46FN5O/c1-3-34(4-2)19-17-33-31(38)15-14-27-25-35(24-26-10-6-5-7-11-26)18-16-29(27)36-20-22-37(23-21-36)30-13-9-8-12-28(30)32/h5-13,27,29H,3-4,14-25H2,1-2H3,(H,33,38)/t27-,29+/m0/s1
• InChIKey: PKGOSSSTCNZMHA-LMSSTIIKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.023317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.484399
• LogD (pH = 7.4): 0.5254071
• Log P: 4.0196033
• 摩尔折射率: 156.3358 cm^3
• 极化性: 60.04039 Å^3
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.66
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 9