1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 759095
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)c2cc(OC3CCN(C(=O)C4CC4)CC3)ccc2)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C22H31N3O3/c1-23(2)18-8-11-25(15-18)22(27)17-4-3-5-20(14-17)28-19-9-12-24(13-10-19)21(26)16-6-7-16/h3-5,14,16,18-19H,6-13,15H2,1-2H3
• InChIKey: XAEYLPCOWSBARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-(3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9822928
• LogD (pH = 7.4): -0.3119634
• Log P: 1.1139101
• 摩尔折射率: 109.1002 cm^3
• 极化性: 42.012585 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.2
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4