2-[(4-methylphenyl)sulfanyl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 647096
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: C(=O)(N1CCC(CN2CCOCC2)CC1)C(Sc1ccc(cc1)C)C
• Canonical SMILES: CC(C(=O)N1CCC(CC1)CN1CCOCC1)Sc1ccc(cc1)C
• InChI: InChI=1S/C20H30N2O2S/c1-16-3-5-19(6-4-16)25-17(2)20(23)22-9-7-18(8-10-22)15-21-11-13-24-14-12-21/h3-6,17-18H,7-15H2,1-2H3
• InChIKey: CLDYDIMXWFDKCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.41968876
• LogD (pH = 7.4): 2.1640618
• Log P: 2.759614
• 摩尔折射率: 105.5434 cm^3
• 极化性: 41.04822 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
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 2.94
• LOG S: -4.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0