N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 445989
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: c12c(non1)ccc(c2)CN(C(=O)C1CN(C(=O)CC1)CCCN1CCOCC1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)non2)C)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C21H29N5O4/c1-24(14-16-3-5-18-19(13-16)23-30-22-18)21(28)17-4-6-20(27)26(15-17)8-2-7-25-9-11-29-12-10-25/h3,5,13,17H,2,4,6-12,14-15H2,1H3
• InChIKey: MEFJNAUCIYNKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.371835
• LogD (pH = 7.4): -0.0771429
• Log P: 0.042296536
• 摩尔折射率: 112.1055 cm^3
• 极化性: 43.792446 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.05
• LOG S: 0.52
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 7