[2-(1-cyclopentylpiperidin-4-yl)ethyl](1-methoxypropan-2-yl)amine

• ChemBase编号: 858103
• 分子式: C16H32N2O
• 平均质量: 268.43808
• 单一同位素质量: 268.25146365
• SMILES: N1(CCC(CC1)CCNC(COC)C)C1CCCC1
• Canonical SMILES: COCC(NCCC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C16H32N2O/c1-14(13-19-2)17-10-7-15-8-11-18(12-9-15)16-5-3-4-6-16/h14-17H,3-13H2,1-2H3
• InChIKey: CKOJYJHMXKFYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-cyclopentylpiperidin-4-yl)ethyl](1-methoxypropan-2-yl)amine
• IUPAC传统名: [2-(1-cyclopentylpiperidin-4-yl)ethyl](1-methoxypropan-2-yl)amine
• 别名: N-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-1-methoxypropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.274178
• LogD (pH = 7.4): -2.6678953
• Log P: 2.3854446
• 摩尔折射率: 81.516 cm^3
• 极化性: 32.502605 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.17
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 7