2,2,3,3-tetramethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]cyclopropane-1-carboxamide

• ChemBase编号: 543400
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: C1(C(C1C(=O)NC1CN(C2CCN(CC2)C)CCC1)(C)C)(C)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C19H35N3O/c1-18(2)16(19(18,3)4)17(23)20-14-7-6-10-22(13-14)15-8-11-21(5)12-9-15/h14-16H,6-13H2,1-5H3,(H,20,23)
• InChIKey: YCLKWVCWITWWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,3-tetramethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 2,2,3,3-tetramethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]cyclopropane-1-carboxamide
• 别名: 2,2,3,3-tetramethyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.07904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.112562
• LogD (pH = 7.4): -0.44455022
• Log P: 1.6583316
• 摩尔折射率: 95.4906 cm^3
• 极化性: 37.80477 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: 3.03
• LOG S: -2.08
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3