1-(carbamoylmethyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 444196
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(cc(o1)CN(C(=O)C1CCN(CC(=O)N)CC1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)CC(=O)N)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C18H23N5O3/c1-22(18(25)14-4-8-23(9-5-14)12-17(19)24)11-15-10-16(21-26-15)13-2-6-20-7-3-13/h2-3,6-7,10,14H,4-5,8-9,11-12H2,1H3,(H2,19,24)
• InChIKey: ULBHQKKFXFHXPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.91614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.336408
• LogD (pH = 7.4): -0.82512933
• Log P: -0.60084677
• 摩尔折射率: 96.4318 cm^3
• 极化性: 38.00339 Å^3
• 极化表面积: 105.56 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: -1.61
• LOG S: -1.74
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6