1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 675199
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)NC1CC1
• InChI: InChI=1S/C21H28N4O2/c26-20(22-16-7-8-16)15-4-3-11-25(14-15)17-9-12-24(13-10-17)21-23-18-5-1-2-6-19(18)27-21/h1-2,5-6,15-17H,3-4,7-14H2,(H,22,26)
• InChIKey: LYLFKMWLQIBHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-(1,3-benzoxazol-2-yl)-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.337726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0451906
• LogD (pH = 7.4): 0.4344175
• Log P: 2.2502816
• 摩尔折射率: 104.2341 cm^3
• 极化性: 41.288834 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.23
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4