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

• ChemBase编号: 594023
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(noc2c1CCCC2)CN(C(=O)C1CCN(C(=O)C2CC2)CC1)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H27N3O3/c1-21(12-16-15-4-2-3-5-17(15)25-20-16)18(23)14-8-10-22(11-9-14)19(24)13-6-7-13/h13-14H,2-12H2,1H3
• InChIKey: ZTSNHSBUFSTFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-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): 1.297217
• LogD (pH = 7.4): 1.2972184
• Log P: 1.2972184
• 摩尔折射率: 94.7021 cm^3
• 极化性: 35.888878 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: 0.94
• LOG S: -2.52
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4