3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 368830
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCOCC3)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N3O5/c1-26-17-7-6-16(19(21-17)27-2)20(25)23-9-3-4-15(14-23)5-8-18(24)22-10-12-28-13-11-22/h6-7,15H,3-5,8-14H2,1-2H3
• InChIKey: JNFPYNDAZYXQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1332786
• LogD (pH = 7.4): 1.133282
• Log P: 1.133282
• 摩尔折射率: 104.4974 cm^3
• 极化性: 39.92263 Å^3
• 极化表面积: 81.2 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: 0.86
• LOG S: -2.4
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 4