{1-[5-(piperidin-1-ylmethyl)pyridin-2-yl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 743785
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(c2ncc(CN3CCCCC3)cc2)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)c1ccc(cn1)CN1CCCCC1
• InChI: InChI=1S/C20H33N3O/c1-2-9-20(17-24)10-6-13-23(16-20)19-8-7-18(14-21-19)15-22-11-4-3-5-12-22/h7-8,14,24H,2-6,9-13,15-17H2,1H3
• InChIKey: WSIPDRZAWWTEQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(piperidin-1-ylmethyl)pyridin-2-yl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[5-(piperidin-1-ylmethyl)pyridin-2-yl]-3-propylpiperidin-3-yl}methanol
• 别名: {1-[5-(piperidin-1-ylmethyl)pyridin-2-yl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45019445
• LogD (pH = 7.4): 2.1808534
• Log P: 3.4515436
• 摩尔折射率: 101.3163 cm^3
• 极化性: 38.886257 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.07
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6