{1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 455657
• 分子式: C17H27NO2S
• 平均质量: 309.46678
• 单一同位素质量: 309.17625011
• SMILES: c1(sccc1)C(C1CCN(CC2(CCOCC2)C)CC1)O
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)CC1(C)CCOCC1
• InChI: InChI=1S/C17H27NO2S/c1-17(6-10-20-11-7-17)13-18-8-4-14(5-9-18)16(19)15-3-2-12-21-15/h2-3,12,14,16,19H,4-11,13H2,1H3
• InChIKey: DUZSDYFDDQSUPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: {1-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87160695
• LogD (pH = 7.4): 0.53311455
• Log P: 2.465739
• 摩尔折射率: 87.3947 cm^3
• 极化性: 34.29699 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.56
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4