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

• ChemBase编号: 403732
• 分子式: C26H40N4O3
• 平均质量: 456.6208
• 单一同位素质量: 456.31004116
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NCC(O)(CC=C)CC=C)CC1
• Canonical SMILES: C=CCC(CNC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1)(CC=C)O
• InChI: InChI=1S/C26H40N4O3/c1-3-11-26(32,12-4-2)21-28-23-9-14-30(15-10-23)24-7-5-22(6-8-24)25(31)27-13-16-29-17-19-33-20-18-29/h3-8,23,28,32H,1-2,9-21H2,(H,27,31)
• InChIKey: HIHNUCISFINLGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272973
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9864762
• LogD (pH = 7.4): -0.78256226
• Log P: 1.9327642
• 摩尔折射率: 135.3992 cm^3
• 极化性: 51.713882 Å^3
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.35
• LOG S: -3.71
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 12