methyl 4-[3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidin-1-yl]-4-oxobutanoate

• ChemBase编号: 469226
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H31N3O4/c1-23(15-12-18-7-3-4-13-22-18)19(25)9-8-17-6-5-14-24(16-17)20(26)10-11-21(27)28-2/h3-4,7,13,17H,5-6,8-12,14-16H2,1-2H3
• InChIKey: FNVVJYGBKBXDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidin-1-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[3-(2-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}ethyl)piperidin-1-yl]-4-oxobutanoate
• 别名: methyl 4-[3-(3-{methyl[2-(2-pyridinyl)ethyl]amino}-3-oxopropyl)-1-piperidinyl]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5937763
• LogD (pH = 7.4): 0.6371655
• Log P: 0.63774997
• 摩尔折射率: 105.6512 cm^3
• 极化性: 41.37005 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -3.16
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 9