{1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 584437
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C25H31NO4/c1-28-22-6-3-5-19(12-22)14-25(18-27)9-4-10-26(17-25)15-20-11-21-13-23(29-2)7-8-24(21)30-16-20/h3,5-8,11-13,27H,4,9-10,14-18H2,1-2H3
• InChIKey: NWQCCLJPCLAEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol
• 别名: {3-(3-methoxybenzyl)-1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67311585
• LogD (pH = 7.4): 2.4424512
• Log P: 3.423653
• 摩尔折射率: 119.5867 cm^3
• 极化性: 46.33702 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.28
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5