2-[(4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}phenyl)formamido]-N,N-dimethylacetamide

• ChemBase编号: 426334
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCC(=O)N(C)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCC(=O)N(C)C
• InChI: InChI=1S/C20H29N3O5/c1-22(2)19(25)14-21-20(26)15-4-6-16(7-5-15)28-17-8-11-23(12-9-17)18(24)10-13-27-3/h4-7,17H,8-14H2,1-3H3,(H,21,26)
• InChIKey: GOFNZDPFKWKMIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}phenyl)formamido]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}phenyl)formamido]-N,N-dimethylacetamide
• 别名: N-[2-(dimethylamino)-2-oxoethyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.003971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67512476
• LogD (pH = 7.4): -0.67512465
• Log P: -0.6751246
• 摩尔折射率: 105.0716 cm^3
• 极化性: 40.215515 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.36
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8