1-methyl-4-({4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 596474
• 分子式: C19H23N3S
• 平均质量: 325.47102
• 单一同位素质量: 325.16126875
• SMILES: c1(cn(c(c1)C#N)C)CN1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H23N3S/c1-15-5-3-4-6-19(15)23-18-7-9-22(10-8-18)14-16-11-17(12-20)21(2)13-16/h3-6,11,13,18H,7-10,14H2,1-2H3
• InChIKey: AGQMKEXMHMXTKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0564988
• LogD (pH = 7.4): 2.829925
• Log P: 3.738265
• 摩尔折射率: 99.2748 cm^3
• 极化性: 37.902363 Å^3
• 极化表面积: 31.96 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: 3.52
• LOG S: -3.84
• 极化表面积: 31.96 Å^2
• 可自由旋转的化学键: 4