N-(3-methoxyphenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 657126
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(cco1)CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1nocc1
• InChI: InChI=1S/C19H25N3O3/c1-24-18-4-2-3-16(13-18)20-19(23)6-5-15-7-10-22(11-8-15)14-17-9-12-25-21-17/h2-4,9,12-13,15H,5-8,10-11,14H2,1H3,(H,20,23)
• InChIKey: MHCRIQKFQTWIMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-methoxyphenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]propanamide
• 别名: 3-[1-(3-isoxazolylmethyl)-4-piperidinyl]-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3281344
• LogD (pH = 7.4): 1.9753722
• Log P: 2.3435712
• 摩尔折射率: 97.819 cm^3
• 极化性: 36.993965 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.08
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6