5-[(methylsulfanyl)methyl]-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine

• ChemBase编号: 508890
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: N1(c2ncc(cc2)CSC)CC(OCc2cnccc2)CCC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H23N3OS/c1-23-14-16-6-7-18(20-11-16)21-9-3-5-17(12-21)22-13-15-4-2-8-19-10-15/h2,4,6-8,10-11,17H,3,5,9,12-14H2,1H3
• InChIKey: AEXFJCRLPAVOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(methylsulfanyl)methyl]-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine
• IUPAC传统名: 5-[(methylsulfanyl)methyl]-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine
• 别名: 5-[(methylthio)methyl]-2-[3-(3-pyridinylmethoxy)-1-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5279908
• LogD (pH = 7.4): 3.231632
• Log P: 3.2544932
• 摩尔折射率: 96.8491 cm^3
• 极化性: 37.01511 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.91
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6