N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 508127
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: n1c(oc2c1cccc2)CN(C(=O)C1CN(C(=O)CC1)CCN1CCOCC1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N(Cc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C21H28N4O4/c1-23(15-19-22-17-4-2-3-5-18(17)29-19)21(27)16-6-7-20(26)25(14-16)9-8-24-10-12-28-13-11-24/h2-5,16H,6-15H2,1H3
• InChIKey: WBZJOFMWXWRCOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.82775533
• LogD (pH = 7.4): 0.017452305
• Log P: 0.052100156
• 摩尔折射率: 107.1554 cm^3
• 极化性: 42.794746 Å^3
• 极化表面积: 79.12 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: 0
• Log P: 0.45
• LOG S: 0.52
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 6