1-(carbamoylmethyl)-N-methyl-N-(quinolin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 450940
• 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(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C19H24N4O2/c1-22(11-14-8-9-21-17-7-3-2-6-16(14)17)19(25)15-5-4-10-23(12-15)13-18(20)24/h2-3,6-9,15H,4-5,10-13H2,1H3,(H2,20,24)
• InChIKey: BBZBDOWVRISMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-(quinolin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-methyl-N-(quinolin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-methyl-N-(4-quinolinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.119118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5006728
• LogD (pH = 7.4): 0.20168388
• Log P: 0.61276555
• 摩尔折射率: 96.2723 cm^3
• 极化性: 38.57235 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: -1.06
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5