1-cyclopentanecarbonyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 793500
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(noc2c1CCCC2)CN(C(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-23(14-18-17-8-4-5-9-19(17)27-22-18)20(25)16-10-12-24(13-11-16)21(26)15-6-2-3-7-15/h15-16H,2-14H2,1H3
• InChIKey: CKVZVWVWSVJSGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.186354
• LogD (pH = 7.4): 2.1863558
• Log P: 2.1863558
• 摩尔折射率: 103.9041 cm^3
• 极化性: 39.557907 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 2.07
• LOG S: -3.69
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4