methyl 2-{4-[(2,2-dimethylpyrrolidin-3-yl)amino]piperidin-1-yl}acetate

• ChemBase编号: 458576
• 分子式: C14H27N3O2
• 平均质量: 269.38308
• 单一同位素质量: 269.21032712
• SMILES: C1(C(NC2CCN(CC(=O)OC)CC2)CCN1)(C)C
• Canonical SMILES: COC(=O)CN1CCC(CC1)NC1CCNC1(C)C
• InChI: InChI=1S/C14H27N3O2/c1-14(2)12(4-7-15-14)16-11-5-8-17(9-6-11)10-13(18)19-3/h11-12,15-16H,4-10H2,1-3H3
• InChIKey: XORZRHGAPANURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(2,2-dimethylpyrrolidin-3-yl)amino]piperidin-1-yl}acetate
• IUPAC传统名: methyl 2-{4-[(2,2-dimethylpyrrolidin-3-yl)amino]piperidin-1-yl}acetate
• 别名: methyl {4-[(2,2-dimethylpyrrolidin-3-yl)amino]piperidin-1-yl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.7068195
• LogD (pH = 7.4): -3.664993
• Log P: -0.26124483
• 摩尔折射率: 75.3462 cm^3
• 极化性: 30.401743 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -1.1
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5