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

• ChemBase编号: 401429
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: N1(C(=O)CSCc2c(C)cccc2)CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCOCC1)CSCc1ccccc1C
• InChI: InChI=1S/C20H30N2O2S/c1-17-4-2-3-5-19(17)15-25-16-20(23)22-8-6-18(7-9-22)14-21-10-12-24-13-11-21/h2-5,18H,6-16H2,1H3
• InChIKey: IRFNBSHYBYSIIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methylphenyl)methyl]sulfanyl}-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-methylphenyl)methyl]sulfanyl}-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: 4-[(1-{[(2-methylbenzyl)thio]acetyl}-4-piperidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.09373621
• LogD (pH = 7.4): 1.8381093
• Log P: 2.4336615
• 摩尔折射率: 105.7861 cm^3
• 极化性: 41.067554 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.31
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6