N-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-4-(quinolin-5-yloxy)piperidine-4-carboxamide

• ChemBase编号: 366397
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C1(C(=O)NC[C@@H]2[C@H](O)CCCC2)(Oc2c3c(nccc3)ccc2)CCNCC1
• Canonical SMILES: O[C@@H]1CCCC[C@@H]1CNC(=O)C1(CCNCC1)Oc1cccc2c1cccn2
• InChI: InChI=1S/C22H29N3O3/c26-19-8-2-1-5-16(19)15-25-21(27)22(10-13-23-14-11-22)28-20-9-3-7-18-17(20)6-4-12-24-18/h3-4,6-7,9,12,16,19,23,26H,1-2,5,8,10-11,13-15H2,(H,25,27)/t16-,19-/m1/s1
• InChIKey: NKFKYQAWCOLXDD-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-4-(quinolin-5-yloxy)piperidine-4-carboxamide
• IUPAC传统名: N-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-4-(quinolin-5-yloxy)piperidine-4-carboxamide
• 别名: N-{[(1R*,2R*)-2-hydroxycyclohexyl]methyl}-4-(quinolin-5-yloxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.71209
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7720646
• LogD (pH = 7.4): -0.66875625
• Log P: 1.5089728
• 摩尔折射率: 106.7579 cm^3
• 极化性: 43.458977 Å^3
• 极化表面积: 83.48 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: 5
• 质子供体: 3
• Log P: 2.03
• LOG S: -3.73
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 5