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

• ChemBase编号: 332097
• 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)CCC)CCC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C21H40N4O/c1-3-10-24-14-6-18(7-15-24)16-21(26)22-19-5-4-11-25(17-19)20-8-12-23(2)13-9-20/h18-20H,3-17H2,1-2H3,(H,22,26)
• InChIKey: FZWUSEVQZNHELB-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-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-(1-propyl-4-piperidinyl)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): -6.895327
• LogD (pH = 7.4): -2.8429146
• Log P: 1.2589606
• 摩尔折射率: 109.618 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.61
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4