N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 823977
• 分子式: C21H40N4O
• 平均质量: 364.5685
• 单一同位素质量: 364.32021192
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CC2CCN(CC2)C(C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H40N4O/c1-17(2)24-13-6-18(7-14-24)15-21(26)22-19-5-4-10-25(16-19)20-8-11-23(3)12-9-20/h17-20H,4-16H2,1-3H3,(H,22,26)
• InChIKey: CINKTDOZVHODLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• 别名: 2-(1-isopropyl-4-piperidinyl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.167488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.9954433
• LogD (pH = 7.4): -2.9310033
• Log P: 1.1530132
• 摩尔折射率: 109.5128 cm^3
• 极化性: 43.0178 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.56
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4