(2S)-N-methyl-N-(quinolin-4-ylmethyl)piperidine-2-carboxamide

• ChemBase编号: 561151
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: C(=O)(N(Cc1c2c(ncc1)cccc2)C)[C@H]1NCCCC1
• Canonical SMILES: O=C(N(Cc1ccnc2c1cccc2)C)[C@@H]1CCCCN1
• InChI: InChI=1S/C17H21N3O/c1-20(17(21)16-8-4-5-10-18-16)12-13-9-11-19-15-7-3-2-6-14(13)15/h2-3,6-7,9,11,16,18H,4-5,8,10,12H2,1H3/t16-/m0/s1
• InChIKey: JEGMNMCONWUJDE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-methyl-N-(quinolin-4-ylmethyl)piperidine-2-carboxamide
• IUPAC传统名: (2S)-N-methyl-N-(quinolin-4-ylmethyl)piperidine-2-carboxamide
• 别名: (2S)-N-methyl-N-(quinolin-4-ylmethyl)piperidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1716624
• LogD (pH = 7.4): 0.37072513
• Log P: 1.8699646
• 摩尔折射率: 82.8148 cm^3
• 极化性: 33.714592 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.32
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3