N-ethyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 626346
• 分子式: C14H27N3O
• 平均质量: 253.38368
• 单一同位素质量: 253.2154125
• SMILES: N1(CC(C(=O)NCC)CCC1)C1CCN(CC1)C
• Canonical SMILES: CCNC(=O)C1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C14H27N3O/c1-3-15-14(18)12-5-4-8-17(11-12)13-6-9-16(2)10-7-13/h12-13H,3-11H2,1-2H3,(H,15,18)
• InChIKey: JXGRLWDWCQMTCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-ethyl-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.244892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.9071403
• LogD (pH = 7.4): -2.7396073
• Log P: 0.2195351
• 摩尔折射率: 75.1346 cm^3
• 极化性: 29.319347 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.3
• LOG S: -0.57
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2