N-methyl-1-(1-methylpiperidin-4-yl)-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 778547
• 分子式: C16H31N3O
• 平均质量: 281.43684
• 单一同位素质量: 281.24671263
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)N(C(C)C)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(C(C)C)C
• InChI: InChI=1S/C16H31N3O/c1-13(2)18(4)16(20)14-6-5-9-19(12-14)15-7-10-17(3)11-8-15/h13-15H,5-12H2,1-4H3
• InChIKey: QZVWUVOWIRTPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(1-methylpiperidin-4-yl)-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-isopropyl-N-methyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-isopropyl-N,1'-dimethyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.2842097
• LogD (pH = 7.4): -2.0495
• Log P: 0.8597862
• 摩尔折射率: 84.4501 cm^3
• 极化性: 33.00592 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 1.0
• LOG S: 0.03
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2