2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-[(methylsulfanyl)methyl]pyridine

• ChemBase编号: 497529
• 分子式: C18H29N3S
• 平均质量: 319.50796
• 单一同位素质量: 319.20821894
• SMILES: N1(c2ncc(cc2)CSC)CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCC(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C18H29N3S/c1-20-9-5-16(6-10-20)17-7-11-21(12-8-17)18-4-3-15(13-19-18)14-22-2/h3-4,13,16-17H,5-12,14H2,1-2H3
• InChIKey: RKDNSAKTULVVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-[(methylsulfanyl)methyl]pyridine
• IUPAC传统名: 2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-5-[(methylsulfanyl)methyl]pyridine
• 别名: 1-methyl-1'-{5-[(methylthio)methyl]-2-pyridinyl}-4,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5404124
• LogD (pH = 7.4): 1.597974
• Log P: 3.4411802
• 摩尔折射率: 98.5038 cm^3
• 极化性: 37.654858 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.0
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4