1-(carbamoylmethyl)-N-methyl-N-(quinolin-8-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 649513
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C19H24N4O2/c1-22(11-15-6-2-5-14-7-3-9-21-18(14)15)19(25)16-8-4-10-23(12-16)13-17(20)24/h2-3,5-7,9,16H,4,8,10-13H2,1H3,(H2,20,24)
• InChIKey: RBPVHNQVTHVWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-(quinolin-8-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-methyl-N-(quinolin-8-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-methyl-N-(quinolin-8-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.125269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4705217
• LogD (pH = 7.4): 0.21183331
• Log P: 0.61276555
• 摩尔折射率: 96.2723 cm^3
• 极化性: 38.57266 Å^3
• 极化表面积: 79.53 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.56
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5