1-[3-(3-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}phenoxy)-2-hydroxypropyl]piperidin-4-ol

• ChemBase编号: 544606
• 分子式: C26H40N2O3
• 平均质量: 428.6074
• 单一同位素质量: 428.30389315
• SMILES: N1(C(CC=C)(CC=C)CCCC1)Cc1cc(OCC(CN2CCC(CC2)O)O)ccc1
• Canonical SMILES: C=CCC1(CCCCN1Cc1cccc(c1)OCC(CN1CCC(CC1)O)O)CC=C
• InChI: InChI=1S/C26H40N2O3/c1-3-12-26(13-4-2)14-5-6-15-28(26)19-22-8-7-9-25(18-22)31-21-24(30)20-27-16-10-23(29)11-17-27/h3-4,7-9,18,23-24,29-30H,1-2,5-6,10-17,19-21H2
• InChIKey: RAQUUJDTKZMIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}phenoxy)-2-hydroxypropyl]piperidin-4-ol
• IUPAC传统名: 1-[3-(3-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}phenoxy)-2-hydroxypropyl]piperidin-4-ol
• 别名: 1-(3-{3-[(2,2-diallyl-1-piperidinyl)methyl]phenoxy}-2-hydroxypropyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8343093
• LogD (pH = 7.4): -0.22538204
• Log P: 3.3370645
• 摩尔折射率: 128.307 cm^3
• 极化性: 50.20082 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 3.53
• LOG S: -3.0
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 11