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

• ChemBase编号: 495381
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C(=O)(C1CCN(CC(COc2ccc(CNC3CCCC3)cc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNC1CCCC1)O
• InChI: InChI=1S/C22H34N2O4/c1-27-22(26)18-10-12-24(13-11-18)15-20(25)16-28-21-8-6-17(7-9-21)14-23-19-4-2-3-5-19/h6-9,18-20,23,25H,2-5,10-16H2,1H3
• InChIKey: QJXZXMRNQOHGPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.244902
• LogD (pH = 7.4): -0.74876994
• Log P: 2.3359396
• 摩尔折射率: 109.315 cm^3
• 极化性: 43.44593 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.22
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9