N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 728809
• 分子式: C23H37N3OS
• 平均质量: 403.62438
• 单一同位素质量: 403.26573382
• SMILES: N1(C(CNC(=O)CCC2CCN(Cc3cc(SC)ccc3)CC2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccc(c1)SC
• InChI: InChI=1S/C23H37N3OS/c1-3-26-13-5-7-21(26)17-24-23(27)10-9-19-11-14-25(15-12-19)18-20-6-4-8-22(16-20)28-2/h4,6,8,16,19,21H,3,5,7,9-15,17-18H2,1-2H3,(H,24,27)
• InChIKey: QVTIXPVCBGHYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[3-(methylthio)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.043299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.716955
• LogD (pH = 7.4): 0.60499084
• Log P: 3.506891
• 摩尔折射率: 121.6154 cm^3
• 极化性: 47.499794 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -3.47
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7