1-(4-{5-[3-(diethylamino)pyrrolidine-1-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 488184
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)c2cc(OC3CCN(C(=O)C)CC3)c(cc2)OC)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1ccc(c(c1)OC1CCN(CC1)C(=O)C)OC)CC
• InChI: InChI=1S/C23H35N3O4/c1-5-24(6-2)19-9-12-26(16-19)23(28)18-7-8-21(29-4)22(15-18)30-20-10-13-25(14-11-20)17(3)27/h7-8,15,19-20H,5-6,9-14,16H2,1-4H3
• InChIKey: LJAZLEFNPQWHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[3-(diethylamino)pyrrolidine-1-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[3-(diethylamino)pyrrolidine-1-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethanone
• 别名: 1-{3-[(1-acetyl-4-piperidinyl)oxy]-4-methoxybenzoyl}-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.454596
• LogD (pH = 7.4): -1.0653291
• Log P: 0.89005846
• 摩尔折射率: 117.6614 cm^3
• 极化性: 45.265823 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.1
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3