2-butoxy-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 347054
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: C(=O)(C1CN(C2CCN(C(=O)COCCCC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CCCCOCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H37N3O3/c1-2-3-15-27-17-20(25)22-13-8-19(9-14-22)24-12-6-7-18(16-24)21(26)23-10-4-5-11-23/h18-19H,2-17H2,1H3
• InChIKey: HBPSDSGZYYNTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-butoxy-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-(butoxyacetyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 19.823008
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5132163
• LogD (pH = 7.4): -1.2189234
• Log P: 0.86887246
• 摩尔折射率: 107.4219 cm^3
• 极化性: 41.862995 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.88
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7