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

• ChemBase编号: 599501
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(cco1)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1nocc1)C
• InChI: InChI=1S/C16H28N4O2/c1-19(2)11-8-17-16(21)4-3-14-5-9-20(10-6-14)13-15-7-12-22-18-15/h7,12,14H,3-6,8-11,13H2,1-2H3,(H,17,21)
• InChIKey: RKBLIIIFFMUPLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.733444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4012675
• LogD (pH = 7.4): -1.0055355
• Log P: 0.5023186
• 摩尔折射率: 87.8165 cm^3
• 极化性: 33.785755 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.59
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7