1-(4-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 331645
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: N1(C(=O)C)CCC(N2CCC(Sc3c(C)cccc3)CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H28N2OS/c1-15-5-3-4-6-19(15)23-18-9-13-21(14-10-18)17-7-11-20(12-8-17)16(2)22/h3-6,17-18H,7-14H2,1-2H3
• InChIKey: GJFSWKHWWJLGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-4-[(2-methylphenyl)thio]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.123777
• LogD (pH = 7.4): 0.32940057
• Log P: 2.187835
• 摩尔折射率: 99.1299 cm^3
• 极化性: 38.523914 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.18
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3