1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 761767
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C(=O)CCN2CCOCC2)CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CCN1CCOCC1
• InChI: InChI=1S/C19H28N2O2S/c1-16-4-2-3-5-18(16)24-17-6-10-21(11-7-17)19(22)8-9-20-12-14-23-15-13-20/h2-5,17H,6-15H2,1H3
• InChIKey: AUEGXSBGNUFMNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{4-[(2-methylphenyl)thio]-1-piperidinyl}-3-oxopropyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43121266
• LogD (pH = 7.4): 1.8824055
• Log P: 2.0710397
• 摩尔折射率: 100.8817 cm^3
• 极化性: 39.205566 Å^3
• 极化表面积: 32.78 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: 2.71
• LOG S: -4.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5