{1-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 654311
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C2CN(Cc3c4c(cncc4)ccc3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H29N3O/c25-16-17-7-11-24(12-8-17)20-5-2-10-23(15-20)14-19-4-1-3-18-13-22-9-6-21(18)19/h1,3-4,6,9,13,17,20,25H,2,5,7-8,10-12,14-16H2
• InChIKey: JHYHCIXQBKLUTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: [1'-(5-isoquinolinylmethyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0867703
• LogD (pH = 7.4): -0.4816824
• Log P: 1.9493163
• 摩尔折射率: 102.6666 cm^3
• 极化性: 41.312366 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -1.97
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4