N-cyclopropyl-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide

• ChemBase编号: 365860
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: C(=O)(C1CN(C2CCN(CC(=O)NC3CC3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H34N4O3/c25-19(21-17-3-4-17)15-22-8-5-18(6-9-22)24-7-1-2-16(14-24)20(26)23-10-12-27-13-11-23/h16-18H,1-15H2,(H,21,25)
• InChIKey: DEPJPJITQUZHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
• 别名: N-cyclopropyl-2-[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.61526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7580056
• LogD (pH = 7.4): -3.4262495
• Log P: -0.77181596
• 摩尔折射率: 104.3719 cm^3
• 极化性: 40.83054 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.52
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5