N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 838477
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)CCNC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H29N3O2/c1-14-4-5-19-18(12-14)20(15(2)16(3)23-19)21(26)22-8-11-24-9-6-17(13-25)7-10-24/h4-5,12,17,25H,6-11,13H2,1-3H3,(H,22,26)
• InChIKey: VBPPCQVSQJJIST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-2,3,6-trimethylquinoline-4-carboxamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]ethyl}-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.186207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.358192
• LogD (pH = 7.4): 1.420743
• Log P: 2.1607347
• 摩尔折射率: 105.1897 cm^3
• 极化性: 41.231354 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.53
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5