N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 673657
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(C(=O)NC2CCN(Cc3cc(O)ccc3)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C22H27N3O2/c26-20-6-3-4-16(12-20)15-25-10-8-19(9-11-25)24-22(27)18-13-17-5-1-2-7-21(17)23-14-18/h3-4,6,12-14,19,26H,1-2,5,7-11,15H2,(H,24,27)
• InChIKey: VOAXIIPTINPEPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[1-(3-hydroxybenzyl)piperidin-4-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.435792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17291415
• LogD (pH = 7.4): 1.9602417
• Log P: 2.42532
• 摩尔折射率: 106.9792 cm^3
• 极化性: 40.787907 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.5
• LOG S: -3.42
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4