2-[(cyclopropylmethyl)sulfanyl]-1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 757582
• 分子式: C20H29NO2S
• 平均质量: 347.51476
• 单一同位素质量: 347.19190017
• SMILES: N1(C(=O)CSCC2CC2)CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CSCC1CC1)CCc1ccccc1
• InChI: InChI=1S/C20H29NO2S/c22-19(9-8-16-4-2-1-3-5-16)18-10-12-21(13-11-18)20(23)15-24-14-17-6-7-17/h1-5,17-19,22H,6-15H2
• InChIKey: WUPVWUFZLPTMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]ethanone
• 别名: 1-(1-{[(cyclopropylmethyl)thio]acetyl}-4-piperidinyl)-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935225
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0035682
• LogD (pH = 7.4): 3.0035682
• Log P: 3.0035682
• 摩尔折射率: 100.9118 cm^3
• 极化性: 39.46967 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.73
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8