1-[2-methoxy-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 743681
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(Cc2c(CC1)cccc2)Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H34N2O3/c1-29-24-10-9-20(16-27-14-11-21-7-3-4-8-22(21)17-27)15-25(24)30-19-23(28)18-26-12-5-2-6-13-26/h3-4,7-10,15,23,28H,2,5-6,11-14,16-19H2,1H3
• InChIKey: VEHAEIZOTDJJEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-2-methoxyphenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7064378
• LogD (pH = 7.4): 1.7271003
• Log P: 3.6023374
• 摩尔折射率: 121.5729 cm^3
• 极化性: 47.35741 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -3.07
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7