N-[(1-benzylpiperidin-4-yl)methyl]-5-cyclopropyl-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 852074
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N(CC2CCN(Cc3ccccc3)CC2)C)c(C2CC2)ocn1
• Canonical SMILES: CN(C(=O)c1ncoc1C1CC1)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-23(21(25)19-20(18-7-8-18)26-15-22-19)13-17-9-11-24(12-10-17)14-16-5-3-2-4-6-16/h2-6,15,17-18H,7-14H2,1H3
• InChIKey: JOXPDTKYGWAHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-5-cyclopropyl-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-5-cyclopropyl-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-5-cyclopropyl-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7605985
• LogD (pH = 7.4): 0.8384255
• Log P: 2.4341905
• 摩尔折射率: 102.492 cm^3
• 极化性: 38.98858 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.22
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6