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

• ChemBase编号: 856894
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: C(=O)(Nc1ccc(N2CCC(NCC(O)(CC=C)CC=C)CC2)cc1)C1CCCC1
• Canonical SMILES: C=CCC(CC=C)(CNC1CCN(CC1)c1ccc(cc1)NC(=O)C1CCCC1)O
• InChI: InChI=1S/C25H37N3O2/c1-3-15-25(30,16-4-2)19-26-21-13-17-28(18-14-21)23-11-9-22(10-12-23)27-24(29)20-7-5-6-8-20/h3-4,9-12,20-21,26,30H,1-2,5-8,13-19H2,(H,27,29)
• InChIKey: NJAWKCVGWCBZTC-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]cyclopentanecarboxamide
• 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]cyclopentanecarboxamide
• 别名: N-(4-{4-[(2-allyl-2-hydroxy-4-penten-1-yl)amino]-1-piperidinyl}phenyl)cyclopentanecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.53
• LOG S: -5.53
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 3
• 质子供体: 3

JChem

• 摩尔折射率: 125.7947 cm^3
• 极化性: 47.87139 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.267968
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7305642
• LogD (pH = 7.4): 1.2704071
• Log P: 3.9649477