2-[4-(4-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}piperidin-1-yl)phenyl]-1-(4-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase编号: 441418
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NCC(O)(CC=C)CC=C)CC3)cc2)CCC(CC1)O
• Canonical SMILES: C=CCC(CC=C)(CNC1CCN(CC1)c1ccc(cc1)CC(=O)N1CCC(CC1)O)O
• InChI: InChI=1S/C26H39N3O3/c1-3-13-26(32,14-4-2)20-27-22-9-15-28(16-10-22)23-7-5-21(6-8-23)19-25(31)29-17-11-24(30)12-18-29/h3-8,22,24,27,30,32H,1-2,9-20H2
• InChIKey: JPNVBUVQCZFPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}piperidin-1-yl)phenyl]-1-(4-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(4-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}piperidin-1-yl)phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone
• 别名: 1-[(4-{4-[(2-allyl-2-hydroxy-4-penten-1-yl)amino]-1-piperidinyl}phenyl)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.237037
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5843548
• LogD (pH = 7.4): -1.0400773
• Log P: 1.6545211
• 摩尔折射率: 130.978 cm^3
• 极化性: 50.332775 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.53
• LOG S: -4.43
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 10