methyl 1-[3-(4-{[(3-cyclopentylpropyl)amino]methyl}phenoxy)-2-hydroxypropyl]piperidine-4-carboxylate

• ChemBase编号: 397001
• 分子式: C25H40N2O4
• 平均质量: 432.5961
• 单一同位素质量: 432.29880777
• SMILES: C(=O)(C1CCN(CC(COc2ccc(cc2)CNCCCC2CCCC2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCCC1CCCC1)O
• InChI: InChI=1S/C25H40N2O4/c1-30-25(29)22-12-15-27(16-13-22)18-23(28)19-31-24-10-8-21(9-11-24)17-26-14-4-7-20-5-2-3-6-20/h8-11,20,22-23,26,28H,2-7,12-19H2,1H3
• InChIKey: GNIRJLFZCKOUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[3-(4-{[(3-cyclopentylpropyl)amino]methyl}phenoxy)-2-hydroxypropyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[3-(4-{[(3-cyclopentylpropyl)amino]methyl}phenoxy)-2-hydroxypropyl]piperidine-4-carboxylate
• 别名: methyl 1-[3-(4-{[(3-cyclopentylpropyl)amino]methyl}phenoxy)-2-hydroxypropyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.0791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1111362
• LogD (pH = 7.4): 0.47382703
• Log P: 3.4621358
• 摩尔折射率: 123.3248 cm^3
• 极化性: 48.97039 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.95
• LOG S: -4.37
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 12