2-(methylsulfanyl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 606306
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: N1(C(=O)CSC)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: CSCC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H27N3OS/c1-23-14-18(22)21-10-6-17(13-21)16-4-8-20(9-5-16)12-15-3-2-7-19-11-15/h2-3,7,11,16-17H,4-6,8-10,12-14H2,1H3
• InChIKey: ZIBSALLTUWXFCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(methylsulfanyl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}ethanone
• 别名: 3-[(4-{1-[(methylthio)acetyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6794323
• LogD (pH = 7.4): 0.049597874
• Log P: 1.2829009
• 摩尔折射率: 96.8823 cm^3
• 极化性: 37.707687 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.13
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4