3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[3-(methylsulfanyl)phenyl]propanamide

• ChemBase编号: 424710
• 分子式: C27H38N4OS
• 平均质量: 466.68182
• 单一同位素质量: 466.27663286
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)Nc2cc(SC)ccc2)CCN(CC1)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)C)Cc1ccccc1
• InChI: InChI=1S/C27H38N4OS/c1-29-15-17-31(18-16-29)26-13-14-30(20-22-7-4-3-5-8-22)21-23(26)11-12-27(32)28-24-9-6-10-25(19-24)33-2/h3-10,19,23,26H,11-18,20-21H2,1-2H3,(H,28,32)/t23-,26+/m0/s1
• InChIKey: SPSWNHGMOQTMIX-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[3-(methylsulfanyl)phenyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[3-(methylsulfanyl)phenyl]propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(4-methyl-1-piperazinyl)-3-piperidinyl]-N-[3-(methylthio)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.964867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7182686
• LogD (pH = 7.4): 1.4691051
• Log P: 3.8993065
• 摩尔折射率: 142.4219 cm^3
• 极化性: 54.944088 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.55
• LOG S: -3.84
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7