1-(3-{[(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 391468
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCc2cnccc2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCc1cccnc1
• InChI: InChI=1S/C25H29N3O2/c29-24(18-28-12-10-22-7-1-2-8-23(22)17-28)19-30-25-9-3-5-20(13-25)14-27-16-21-6-4-11-26-15-21/h1-9,11,13,15,24,27,29H,10,12,14,16-19H2
• InChIKey: HHVOYGQPYSNDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(pyridin-3-ylmethyl)amino]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-{[(pyridin-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(3-{[(3-pyridinylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• LogD (pH = 7.4): 1.0489286
• Log P: 3.0333953
• 摩尔折射率: 120.1287 cm^3
• 极化性: 46.90994 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.078419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3901744

Provided by Chembridge

• Log P: 2.23
• LOG S: -3.37
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2