{1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 664780
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C2CN(Cc3c4OCOc4ccc3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C19H28N2O3/c22-13-15-6-9-21(10-7-15)17-4-2-8-20(12-17)11-16-3-1-5-18-19(16)24-14-23-18/h1,3,5,15,17,22H,2,4,6-14H2
• InChIKey: VBXBTJJRZAJJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: [1'-(1,3-benzodioxol-4-ylmethyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6851074
• LogD (pH = 7.4): -0.2502598
• Log P: 1.8007455
• 摩尔折射率: 94.1402 cm^3
• 极化性: 37.100906 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.48
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4