[(3R,5R)-5-(pyrrolidin-1-ylmethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 331803
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)c2c3NCCCc3ccc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C21H31N3O2/c25-15-17-11-16(12-23-9-1-2-10-23)13-24(14-17)21(26)19-7-3-5-18-6-4-8-22-20(18)19/h3,5,7,16-17,22,25H,1-2,4,6,8-15H2/t16-,17-/m1/s1
• InChIKey: CPWFICDBHZTETO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-(pyrrolidin-1-ylmethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-(pyrrolidin-1-ylmethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-5-(1-pyrrolidinylmethyl)-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6136643
• LogD (pH = 7.4): -0.36076215
• Log P: 1.7830856
• 摩尔折射率: 107.047 cm^3
• 极化性: 39.963417 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.24
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4