N-methyl-1-[3-(morpholin-4-yl)propyl]-6-oxo-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 864541
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C1(C(=O)N(Cc2nccnc2)C)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: O=C(N(Cc1cnccn1)C)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C19H29N5O3/c1-22(15-17-13-20-5-6-21-17)19(26)16-3-4-18(25)24(14-16)8-2-7-23-9-11-27-12-10-23/h5-6,13,16H,2-4,7-12,14-15H2,1H3
• InChIKey: ITRSLJMKKMCCOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0757334
• LogD (pH = 7.4): -1.7810386
• Log P: -1.6615992
• 摩尔折射率: 101.1927 cm^3
• 极化性: 39.368603 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: -1.88
• LOG S: -1.64
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7