1-[2-hydroxy-3-(2-methoxy-4-{[(prop-2-en-1-yl)amino]methyl}phenoxy)propyl]piperidin-4-ol

• ChemBase编号: 620668
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1(CC(COc2c(cc(cc2)CNCC=C)OC)O)CCC(CC1)O
• Canonical SMILES: C=CCNCc1ccc(c(c1)OC)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C19H30N2O4/c1-3-8-20-12-15-4-5-18(19(11-15)24-2)25-14-17(23)13-21-9-6-16(22)7-10-21/h3-5,11,16-17,20,22-23H,1,6-10,12-14H2,2H3
• InChIKey: DSYIABUOZLLSES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(2-methoxy-4-{[(prop-2-en-1-yl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-(2-hydroxy-3-{2-methoxy-4-[(prop-2-en-1-ylamino)methyl]phenoxy}propyl)piperidin-4-ol
• 别名: 1-(3-{4-[(allylamino)methyl]-2-methoxyphenoxy}-2-hydroxypropyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045732
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.9580245
• LogD (pH = 7.4): -1.6461002
• Log P: 0.6538711
• 摩尔折射率: 99.101 cm^3
• 极化性: 38.939884 Å^3
• 极化表面积: 74.19 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: 6
• 质子供体: 3
• Log P: 0.33
• LOG S: -1.3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9