3-({[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}methyl)piperidin-3-ol

• ChemBase编号: 719058
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(Cc2c(CC1)cccc2)C(CNCC1(O)CNCCC1)(C)C
• Canonical SMILES: OC1(CNCC(N2CCc3c(C2)cccc3)(C)C)CCCNC1
• InChI: InChI=1S/C19H31N3O/c1-18(2,13-21-15-19(23)9-5-10-20-14-19)22-11-8-16-6-3-4-7-17(16)12-22/h3-4,6-7,20-21,23H,5,8-15H2,1-2H3
• InChIKey: LOCXKFXCXPOUTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}methyl)piperidin-3-ol
• IUPAC传统名: 3-({[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]amino}methyl)piperidin-3-ol
• 别名: 3-({[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]amino}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0596485
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.717866
• LogD (pH = 7.4): -1.8947579
• Log P: 1.6221071
• 摩尔折射率: 95.8092 cm^3
• 极化性: 37.954636 Å^3
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.87
• LOG S: -2.1
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 5