N-[2-(morpholin-4-yl)ethyl]-4-{4-[(prop-2-en-1-yl)amino]piperidin-1-yl}benzamide

• ChemBase编号: 682057
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(CC1)NCC=C
• Canonical SMILES: C=CCNC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C21H32N4O2/c1-2-9-22-19-7-11-25(12-8-19)20-5-3-18(4-6-20)21(26)23-10-13-24-14-16-27-17-15-24/h2-6,19,22H,1,7-17H2,(H,23,26)
• InChIKey: UNCNCBIJJGFGKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-{4-[(prop-2-en-1-yl)amino]piperidin-1-yl}benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-[4-(prop-2-en-1-ylamino)piperidin-1-yl]benzamide
• 别名: 4-[4-(allylamino)-1-piperidinyl]-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• 极化性: 42.126926 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.689931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5596771
• LogD (pH = 7.4): -0.9727265
• Log P: 1.3307581
• 摩尔折射率: 110.8744 cm^3

Provided by Chembridge

• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.6