{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 424494
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: C(=O)(N1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1)C1=CCCC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)C(=O)C1=CCCC1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C28H37N3O2/c1-33-19-18-31(22-24-10-7-15-29-21-24)27(20-23-8-3-2-4-9-23)25-13-16-30(17-14-25)28(32)26-11-5-6-12-26/h2-4,7-11,15,21,25,27H,5-6,12-14,16-20,22H2,1H3
• InChIKey: INOQFBHUHYRDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-N-(2-methoxyethyl)-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6236276
• LogD (pH = 7.4): 2.0399606
• Log P: 3.9565184
• 摩尔折射率: 134.5425 cm^3
• 极化性: 51.997612 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.81
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9