1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 822523
• 分子式: C19H27NO3S
• 平均质量: 349.48758
• 单一同位素质量: 349.17116473
• SMILES: N1(C(=O)COCC2OCCC2)CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)COCC1CCCO1
• InChI: InChI=1S/C19H27NO3S/c1-15-4-2-6-18(12-15)24-17-7-9-20(10-8-17)19(21)14-22-13-16-5-3-11-23-16/h2,4,6,12,16-17H,3,5,7-11,13-14H2,1H3
• InChIKey: CAXZJIAKWZQYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-(oxolan-2-ylmethoxy)ethanone
• 别名: 4-[(3-methylphenyl)thio]-1-[(tetrahydro-2-furanylmethoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.81877
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4054964
• LogD (pH = 7.4): 2.4054964
• Log P: 2.4054964
• 摩尔折射率: 98.3869 cm^3
• 极化性: 38.371376 Å^3
• 极化表面积: 38.77 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: 2.97
• LOG S: -4.29
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6