2-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 398803
• 分子式: C18H22N2S
• 平均质量: 298.44568
• 单一同位素质量: 298.15036971
• SMILES: N1(Cc2ncccc2)CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H22N2S/c1-15-5-4-7-18(13-15)21-17-8-11-20(12-9-17)14-16-6-2-3-10-19-16/h2-7,10,13,17H,8-9,11-12,14H2,1H3
• InChIKey: LFDKQMDUKDOCBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyridine
• 别名: 2-({4-[(3-methylphenyl)thio]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5011294
• LogD (pH = 7.4): 3.1503973
• Log P: 3.522407
• 摩尔折射率: 91.3411 cm^3
• 极化性: 35.72706 Å^3
• 极化表面积: 16.13 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: 3.48
• LOG S: -2.04
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4