[3-(cyclopropylmethyl)-1-[(4-fluorophenyl)methanesulfonyl]piperidin-3-yl]methanol

• ChemBase编号: 345191
• 分子式: C17H24FNO3S
• 平均质量: 341.4407632
• 单一同位素质量: 341.14609285
• SMILES: S(=O)(=O)(N1CC(CC2CC2)(CO)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: OCC1(CCCN(C1)S(=O)(=O)Cc1ccc(cc1)F)CC1CC1
• InChI: InChI=1S/C17H24FNO3S/c18-16-6-4-15(5-7-16)11-23(21,22)19-9-1-8-17(12-19,13-20)10-14-2-3-14/h4-7,14,20H,1-3,8-13H2
• InChIKey: MSYFQLSKPXAIIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[(4-fluorophenyl)methanesulfonyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[(4-fluorophenyl)methanesulfonyl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(4-fluorobenzyl)sulfonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9564661
• LogD (pH = 7.4): 1.9564661
• Log P: 1.9564661
• 摩尔折射率: 87.5479 cm^3
• 极化性: 34.756577 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 2.88
• LOG S: -4.15
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5