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

• ChemBase编号: 598117
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: N1(C(=O)C)CCC(CC1)NCCSCc1c(C)cccc1
• Canonical SMILES: CC(=O)N1CCC(CC1)NCCSCc1ccccc1C
• InChI: InChI=1S/C17H26N2OS/c1-14-5-3-4-6-16(14)13-21-12-9-18-17-7-10-19(11-8-17)15(2)20/h3-6,17-18H,7-13H2,1-2H3
• InChIKey: SWSAVEACLYGGLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)amino]piperidin-1-yl}ethanone
• 别名: 1-acetyl-N-{2-[(2-methylbenzyl)thio]ethyl}piperidin-4-amine

理论计算性质

JChem

• 摩尔折射率: 91.2446 cm^3
• 极化性: 35.58594 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2335
• LogD (pH = 7.4): -0.558582
• Log P: 1.9873077

Provided by Chembridge

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.63