1-(3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 757069
• 分子式: C25H41N3O2
• 平均质量: 415.61194
• 单一同位素质量: 415.31987757
• SMILES: N1(C(=O)c2cc(OC3CCN(CC(C)(C)C)CC3)ccc2)CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)CC
• InChI: InChI=1S/C25H41N3O2/c1-6-27(7-2)21-11-16-28(18-21)24(29)20-9-8-10-23(17-20)30-22-12-14-26(15-13-22)19-25(3,4)5/h8-10,17,21-22H,6-7,11-16,18-19H2,1-5H3
• InChIKey: VKWAKOXHCYBZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-(3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)-N,N-diethylpyrrolidin-3-amine
• 别名: 1-(3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}benzoyl)-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2035162
• LogD (pH = 7.4): -0.3450118
• Log P: 3.4431393
• 摩尔折射率: 125.0693 cm^3
• 极化性: 48.590023 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -2.61
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5