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

• ChemBase编号: 424755
• 分子式: C24H28ClNO3
• 平均质量: 413.93702
• 单一同位素质量: 413.17577144
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)CC1=Cc2c(OC1)ccc(c2)Cl)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H28ClNO3/c1-28-22-5-2-4-18(11-22)13-24(17-27)8-3-9-26(16-24)14-19-10-20-12-21(25)6-7-23(20)29-15-19/h2,4-7,10-12,27H,3,8-9,13-17H2,1H3
• InChIKey: IMCXVUCDBLNIIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4464068
• LogD (pH = 7.4): 3.2166984
• Log P: 4.185369
• 摩尔折射率: 117.9283 cm^3
• 极化性: 45.67283 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.15
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5