ethyl 4-{[(1-cyclopentylpiperidin-4-yl)methyl]amino}piperidine-1-carboxylate

• ChemBase编号: 858670
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: N1(C(=O)OCC)CCC(NCC2CCN(CC2)C2CCCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H35N3O2/c1-2-24-19(23)22-13-9-17(10-14-22)20-15-16-7-11-21(12-8-16)18-5-3-4-6-18/h16-18,20H,2-15H2,1H3
• InChIKey: FYAICSKJECJUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(1-cyclopentylpiperidin-4-yl)methyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(1-cyclopentylpiperidin-4-yl)methyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[(1-cyclopentylpiperidin-4-yl)methyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.840805
• LogD (pH = 7.4): -3.961162
• Log P: 1.8790299
• 摩尔折射率: 97.4702 cm^3
• 极化性: 38.490273 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.54
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6