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

• ChemBase编号: 641307
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C(=O)(C1CCN(CC(COc2cc(CNC3CCCC3)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CNC1CCCC1)O
• InChI: InChI=1S/C22H34N2O4/c1-27-22(26)18-9-11-24(12-10-18)15-20(25)16-28-21-8-4-5-17(13-21)14-23-19-6-2-3-7-19/h4-5,8,13,18-20,23,25H,2-3,6-7,9-12,14-16H2,1H3
• InChIKey: URCMGTNXIYOPIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0791025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2351253
• LogD (pH = 7.4): -0.6864559
• Log P: 2.3359396
• 摩尔折射率: 109.315 cm^3
• 极化性: 43.44596 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: 6
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.22
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9