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

• ChemBase编号: 476582
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)NC1CC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C15H27N3O/c1-17-9-6-14(7-10-17)18-8-2-3-12(11-18)15(19)16-13-4-5-13/h12-14H,2-11H2,1H3,(H,16,19)
• InChIKey: DYTPRJZEWBJYCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.016203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.7990656
• LogD (pH = 7.4): -2.5588305
• Log P: 0.32829168
• 摩尔折射率: 77.5972 cm^3
• 极化性: 30.43166 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: 0.43
• LOG S: -0.86
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3