1-(3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)-2-(2-methoxyethyl)piperidine

• ChemBase编号: 596080
• 分子式: C25H40N2O3
• 平均质量: 416.5967
• 单一同位素质量: 416.30389315
• SMILES: C(=O)(N1C(CCOC)CCCC1)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C25H40N2O3/c1-25(2,3)19-26-15-11-22(12-16-26)30-23-10-7-8-20(18-23)24(28)27-14-6-5-9-21(27)13-17-29-4/h7-8,10,18,21-22H,5-6,9,11-17,19H2,1-4H3
• InChIKey: IDCLNXBOTFHVLF-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)-2-(2-methoxyethyl)piperidine
• IUPAC传统名: 1-(3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)-2-(2-methoxyethyl)piperidine
• 别名: 1-(3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}benzoyl)-2-(2-methoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38382962
• LogD (pH = 7.4): 1.8531263
• Log P: 3.6857946
• 摩尔折射率: 122.7075 cm^3
• 极化性: 47.746124 Å^3
• 极化表面积: 42.01 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: 4.1
• LOG S: -3.92
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7