5-[(methylsulfanyl)methyl]-2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine

• ChemBase编号: 457348
• 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(C(N2CCCC2)C)CC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C18H29N3S/c1-15(20-9-3-4-10-20)17-7-11-21(12-8-17)18-6-5-16(13-19-18)14-22-2/h5-6,13,15,17H,3-4,7-12,14H2,1-2H3
• InChIKey: PDUIGAOSZSKMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(methylsulfanyl)methyl]-2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-[(methylsulfanyl)methyl]-2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}pyridine
• 别名: 5-[(methylthio)methyl]-2-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43262187
• LogD (pH = 7.4): 0.53615505
• Log P: 3.6388829
• 摩尔折射率: 98.3676 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.02
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5