3-[(dimethylamino)methyl]-1-(quinolin-5-ylmethyl)piperidin-3-ol

• ChemBase编号: 781214
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(Cc2c3c(nccc3)ccc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C18H25N3O/c1-20(2)13-18(22)9-5-11-21(14-18)12-15-6-3-8-17-16(15)7-4-10-19-17/h3-4,6-8,10,22H,5,9,11-14H2,1-2H3
• InChIKey: DNMFLXARCJWCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(quinolin-5-ylmethyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(quinolin-5-ylmethyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(5-quinolinylmethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6126626
• LogD (pH = 7.4): -0.8730655
• Log P: 1.790173
• 摩尔折射率: 89.9342 cm^3
• 极化性: 36.51941 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: 1.32
• LOG S: -1.5
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4