{1-[3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 384726
• 分子式: C25H26N2O3S
• 平均质量: 434.55054
• 单一同位素质量: 434.1664137
• SMILES: C1(C(=O)N2CCC(C(c3sccc3)O)CC2)ON=C(C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc2c1cccc2)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C25H26N2O3S/c28-24(23-9-4-14-31-23)18-10-12-27(13-11-18)25(29)22-16-20(26-30-22)15-19-7-3-6-17-5-1-2-8-21(17)19/h1-9,14,18,22,24,28H,10-13,15-16H2
• InChIKey: YJNNLLBIRJJSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: (1-{[3-(1-naphthylmethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.805036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.053964
• LogD (pH = 7.4): 4.0619073
• Log P: 4.06201
• 摩尔折射率: 120.9717 cm^3
• 极化性: 48.116474 Å^3
• 极化表面积: 62.13 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: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.85
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5