N-[4-(4-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide

• ChemBase编号: 583861
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(NCC(O)(CC=C)CC=C)CC1
• Canonical SMILES: C=CCC(CNC1CCN(CC1)c1ccc(cc1)NC(=O)CCc1ccccc1)(CC=C)O
• InChI: InChI=1S/C28H37N3O2/c1-3-18-28(33,19-4-2)22-29-24-16-20-31(21-17-24)26-13-11-25(12-14-26)30-27(32)15-10-23-8-6-5-7-9-23/h3-9,11-14,24,29,33H,1-2,10,15-22H2,(H,30,32)
• InChIKey: PLCDBKDJUJMTRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• IUPAC传统名: N-[4-(4-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• 别名: N-(4-{4-[(2-allyl-2-hydroxy-4-penten-1-yl)amino]-1-piperidinyl}phenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.276038
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3404902
• LogD (pH = 7.4): 1.8803815
• Log P: 4.5749226
• 摩尔折射率: 138.5164 cm^3
• 极化性: 52.691437 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 4.16
• LOG S: -6.38
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 12