ethyl 1-[(3-{[1-(2-cyclopentylacetyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate

• ChemBase编号: 420982
• 分子式: C27H40N2O4
• 平均质量: 456.6175
• 单一同位素质量: 456.29880777
• SMILES: N1(C(C(=O)OCC)CCCC1)Cc1cc(OC2CCN(C(=O)CC3CCCC3)CC2)ccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C27H40N2O4/c1-2-32-27(31)25-12-5-6-15-29(25)20-22-10-7-11-24(18-22)33-23-13-16-28(17-14-23)26(30)19-21-8-3-4-9-21/h7,10-11,18,21,23,25H,2-6,8-9,12-17,19-20H2,1H3
• InChIKey: FJNCTGWCPOBEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-{[1-(2-cyclopentylacetyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[(3-{[1-(2-cyclopentylacetyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• 别名: ethyl 1-(3-{[1-(cyclopentylacetyl)-4-piperidinyl]oxy}benzyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7630641
• LogD (pH = 7.4): 3.844831
• Log P: 3.9112146
• 摩尔折射率: 129.4521 cm^3
• 极化性: 50.987446 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.94
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7