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

• ChemBase编号: 459720
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(NCC(O)(CC=C)CC=C)CC1
• Canonical SMILES: C=CCC(CNC1CCN(CC1)c1ccc(cc1)CC(=O)NCc1ccccc1)(CC=C)O
• InChI: InChI=1S/C28H37N3O2/c1-3-16-28(33,17-4-2)22-30-25-14-18-31(19-15-25)26-12-10-23(11-13-26)20-27(32)29-21-24-8-6-5-7-9-24/h3-13,25,30,33H,1-2,14-22H2,(H,29,32)
• InChIKey: RJZPWIKGHSNKJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2756195
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.59838206
• LogD (pH = 7.4): 1.1426603
• Log P: 3.8372586
• 摩尔折射率: 136.9696 cm^3
• 极化性: 52.700035 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: 3.62
• LOG S: -5.27
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 12