N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 633228
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(CCC(C(=O)NCC(N2CCOCC2)c2ccncc2)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NCC(c1ccncc1)N1CCOCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-16(2)23-9-5-18(6-10-23)20(25)22-15-19(17-3-7-21-8-4-17)24-11-13-26-14-12-24/h3-4,7-8,16,18-19H,5-6,9-15H2,1-2H3,(H,22,25)
• InChIKey: XYLZCDYJJYIPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.67431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9435399
• LogD (pH = 7.4): -1.2456433
• Log P: 0.82010835
• 摩尔折射率: 103.4758 cm^3
• 极化性: 40.544407 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.86
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6