1-(carbamoylmethyl)-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 504557
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(Cc2c(CC1)cccc2)C(CNC(=O)C1CN(CC(=O)N)CCC1)(C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-21(2,25-11-9-16-6-3-4-7-17(16)13-25)15-23-20(27)18-8-5-10-24(12-18)14-19(22)26/h3-4,6-7,18H,5,8-15H2,1-2H3,(H2,22,26)(H,23,27)
• InChIKey: WDUSFKWLPRECGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7369401
• LogD (pH = 7.4): -0.28489506
• Log P: 0.98711956
• 摩尔折射率: 107.84 cm^3
• 极化性: 41.882458 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.81
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6