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

• ChemBase编号: 840707
• 分子式: C26H39N3O2
• 平均质量: 425.60676
• 单一同位素质量: 425.3042275
• SMILES: N1(c2cc(NC(=O)CC3CCCC3)ccc2)CCC(NCC(O)(CC=C)CC=C)CC1
• Canonical SMILES: C=CCC(CNC1CCN(CC1)c1cccc(c1)NC(=O)CC1CCCC1)(CC=C)O
• InChI: InChI=1S/C26H39N3O2/c1-3-14-26(31,15-4-2)20-27-22-12-16-29(17-13-22)24-11-7-10-23(19-24)28-25(30)18-21-8-5-6-9-21/h3-4,7,10-11,19,21-22,27,31H,1-2,5-6,8-9,12-18,20H2,(H,28,30)
• InChIKey: SFBKIAQCCQRTJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.879459
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.92225975
• LogD (pH = 7.4): 1.4590496
• Log P: 4.153549
• 摩尔折射率: 130.3698 cm^3
• 极化性: 49.716965 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.15
• LOG S: -5.86
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 11