3-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)phenol

• ChemBase编号: 570786
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(CC(N(Cc2ccncc2)CC)CCC1)Cc1cc(O)ccc1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1cccc(c1)O)Cc1ccncc1
• InChI: InChI=1S/C20H27N3O/c1-2-23(15-17-8-10-21-11-9-17)19-6-4-12-22(16-19)14-18-5-3-7-20(24)13-18/h3,5,7-11,13,19,24H,2,4,6,12,14-16H2,1H3
• InChIKey: PEDYZSXHJAHVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)phenol
• 别名: 3-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.65638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4827759
• LogD (pH = 7.4): 1.1161114
• Log P: 2.3800097
• 摩尔折射率: 99.0162 cm^3
• 极化性: 38.549942 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -1.76
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5