2-{4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 547276
• 分子式: C25H39N3O3
• 平均质量: 429.59546
• 单一同位素质量: 429.29914212
• SMILES: N1(C(CN(CC2=Cc3c(OC2)c(OC)ccc3)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C25H39N3O3/c1-19(2)27-10-7-22(8-11-27)28-13-12-26(17-23(28)9-14-29)16-20-15-21-5-4-6-24(30-3)25(21)31-18-20/h4-6,15,19,22-23,29H,7-14,16-18H2,1-3H3
• InChIKey: PEVLSVWQZRYQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(8-methoxy-2H-chromen-3-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(8-methoxy-2H-chromen-3-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6356294
• LogD (pH = 7.4): -0.7485024
• Log P: 1.7673163
• 摩尔折射率: 127.1376 cm^3
• 极化性: 49.52369 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.32
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5