N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]cyclopent-1-ene-1-carboxamide

• ChemBase编号: 675434
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: C(=O)(C1=CCCC1)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)C1=CCCC1
• InChI: InChI=1S/C17H29N3O/c1-19-11-8-16(9-12-19)20-10-4-7-15(13-20)18-17(21)14-5-2-3-6-14/h5,15-16H,2-4,6-13H2,1H3,(H,18,21)
• InChIKey: KYFBWJBHQPPZPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.010855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5812325
• LogD (pH = 7.4): -0.91811544
• Log P: 1.2237241
• 摩尔折射率: 87.5211 cm^3
• 极化性: 33.878082 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: 1.41
• LOG S: -2.23
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3