2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 479961
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(N2C[C@H]([C@H](CC2)CO)O)nc2c(cc1C#N)CCCC2
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C16H21N3O2/c17-8-13-7-11-3-1-2-4-14(11)18-16(13)19-6-5-12(10-20)15(21)9-19/h7,12,15,20-21H,1-6,9-10H2/t12-,15-/m1/s1
• InChIKey: KKOFKYCAVOXHII-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.436967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3798819
• LogD (pH = 7.4): 1.3855814
• Log P: 1.3856546
• 摩尔折射率: 81.2282 cm^3
• 极化性: 30.45715 Å^3
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.45
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 2