1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}hexan-1-one

• ChemBase编号: 588726
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCCCC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CCCCCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H37N3O2/c1-2-3-4-9-20(25)22-15-10-19(11-16-22)24-14-7-8-18(17-24)21(26)23-12-5-6-13-23/h18-19H,2-17H2,1H3
• InChIKey: HWFXOSANNGVNAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6287522
• LogD (pH = 7.4): -0.33446
• Log P: 1.7533369
• 摩尔折射率: 105.5248 cm^3
• 极化性: 41.163292 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.35
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6