N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]cyclopentanecarboxamide

• ChemBase编号: 372567
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)C2CCCC2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)C1CCCC1
• InChI: InChI=1S/C17H31N3O/c1-19-11-8-16(9-12-19)20-10-4-7-15(13-20)18-17(21)14-5-2-3-6-14/h14-16H,2-13H2,1H3,(H,18,21)
• InChIKey: FZZYTNFZHFRZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]cyclopentanecarboxamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]cyclopentanecarboxamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.047478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.397557
• LogD (pH = 7.4): -0.7295454
• Log P: 1.3733364
• 摩尔折射率: 86.6452 cm^3
• 极化性: 34.11747 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: 1.55
• LOG S: -1.54
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3