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

• ChemBase编号: 373950
• 分子式: C33H41FN4O2
• 平均质量: 544.7026432
• 单一同位素质量: 544.32135479
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCc2c(OC)cccc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C33H41FN4O2/c1-40-32-14-8-5-11-27(32)23-35-33(39)16-15-28-25-36(24-26-9-3-2-4-10-26)18-17-30(28)37-19-21-38(22-20-37)31-13-7-6-12-29(31)34/h2-14,28,30H,15-25H2,1H3,(H,35,39)/t28-,30+/m0/s1
• InChIKey: WEYHCFNDLSTCNW-MFMCTBQISA-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-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• 别名: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(2-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.597417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5718084
• LogD (pH = 7.4): 3.008514
• Log P: 4.854145
• 摩尔折射率: 159.8953 cm^3
• 极化性: 61.41182 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: 3.86
• LOG S: -5.88
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9