2-[(cyclopropylmethyl)sulfanyl]-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 585961
• 分子式: C19H27NO2S
• 平均质量: 333.48818
• 单一同位素质量: 333.17625011
• SMILES: N1(C(=O)CSCC2CC2)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CSCC1CC1)Cc1ccccc1
• InChI: InChI=1S/C19H27NO2S/c21-18(12-15-4-2-1-3-5-15)17-8-10-20(11-9-17)19(22)14-23-13-16-6-7-16/h1-5,16-18,21H,6-14H2
• InChIKey: ZHUZYRIGRXGIKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethanone
• 别名: 1-(1-{[(cyclopropylmethyl)thio]acetyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5589995
• LogD (pH = 7.4): 2.5589995
• Log P: 2.5589995
• 摩尔折射率: 96.3108 cm^3
• 极化性: 37.625195 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.18
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7