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

• ChemBase编号: 836056
• 分子式: C17H26N2O3S2
• 平均质量: 370.52994
• 单一同位素质量: 370.1384847
• SMILES: S(=O)(=O)(N(CCC(=O)N1CCC(Sc2c(C)cccc2)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H26N2O3S2/c1-14-6-4-5-7-16(14)23-15-8-12-19(13-9-15)17(20)10-11-18(2)24(3,21)22/h4-7,15H,8-13H2,1-3H3
• InChIKey: NONRNAMKTAHMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(3-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• IUPAC传统名: N-methyl-N-(3-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-oxopropyl)methanesulfonamide
• 别名: N-methyl-N-(3-{4-[(2-methylphenyl)thio]-1-piperidinyl}-3-oxopropyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0114732
• LogD (pH = 7.4): 1.0114733
• Log P: 1.0114733
• 摩尔折射率: 99.6794 cm^3
• 极化性: 39.355465 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.35
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5