1-(4-{4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 406101
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)CC(CC1)N(C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C21H31N3O4/c1-22(2)17-8-11-24(14-17)21(26)16-4-6-18(7-5-16)28-19-9-12-23(13-10-19)20(25)15-27-3/h4-7,17,19H,8-15H2,1-3H3
• InChIKey: OLOVVFDBYCHQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)-2-methoxyethanone
• 别名: 1-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9362104
• LogD (pH = 7.4): -1.2658812
• Log P: 0.15999229
• 摩尔折射率: 108.1544 cm^3
• 极化性: 41.604744 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -0.67
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4