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

• ChemBase编号: 779628
• 分子式: C18H29N3S
• 平均质量: 319.50796
• 单一同位素质量: 319.20821894
• SMILES: N1(c2ncc(cc2)CSC)CC(CN2CCCCC2)CCC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C18H29N3S/c1-22-15-16-7-8-18(19-12-16)21-11-5-6-17(14-21)13-20-9-3-2-4-10-20/h7-8,12,17H,2-6,9-11,13-15H2,1H3
• InChIKey: YETLXLRZUZVWEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22065844
• LogD (pH = 7.4): 1.4345059
• Log P: 3.7084334
• 摩尔折射率: 98.451 cm^3
• 极化性: 37.654846 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.19
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5