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

• ChemBase编号: 443012
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)CC(CC1)N(CC)CC
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCC(C1)N(CC)CC
• InChI: InChI=1S/C23H35N3O4/c1-4-24(5-2)19-10-13-26(16-19)23(28)18-6-8-20(9-7-18)30-21-11-14-25(15-12-21)22(27)17-29-3/h6-9,19,21H,4-5,10-17H2,1-3H3
• InChIKey: YQWZLDBKNDWWMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[3-(diethylamino)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{4-[3-(diethylamino)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)-2-methoxyethanone
• 别名: N,N-diethyl-1-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-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): -2.4710462
• LogD (pH = 7.4): -1.0817794
• Log P: 0.8736082
• 摩尔折射率: 117.6516 cm^3
• 极化性: 45.280205 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 1.39
• LOG S: -1.3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4