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

• ChemBase编号: 568326
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: C(=O)(C1CN(C2CCN(CC(=O)N(CC)C)CC2)CCC1)N1CCOCC1
• Canonical SMILES: CCN(C(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H36N4O3/c1-3-21(2)19(25)16-22-9-6-18(7-10-22)24-8-4-5-17(15-24)20(26)23-11-13-27-14-12-23/h17-18H,3-16H2,1-2H3
• InChIKey: HVDDQEDWTCNWSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.778023
• LogD (pH = 7.4): -3.318482
• Log P: -0.6568965
• 摩尔折射率: 106.806 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 56.33 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: 0
• Log P: 0.62
• LOG S: -2.5
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5