N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 643533
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(NCC1CN(Cc2nocc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C17H23N3O3S/c21-24(22,14-15-5-2-1-3-6-15)18-11-16-7-4-9-20(12-16)13-17-8-10-23-19-17/h1-3,5-6,8,10,16,18H,4,7,9,11-14H2
• InChIKey: BIYKCCNVBVWPOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-{[1-(3-isoxazolylmethyl)-3-piperidinyl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.61373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20366278
• LogD (pH = 7.4): 1.2101512
• Log P: 1.2645429
• 摩尔折射率: 93.4027 cm^3
• 极化性: 36.755405 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.5
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6