1-(carbamoylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 519971
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(C(=O)NCc2cc3c(cc2)CCCC3)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C19H27N3O2/c20-18(23)13-22-9-3-6-17(12-22)19(24)21-11-14-7-8-15-4-1-2-5-16(15)10-14/h7-8,10,17H,1-6,9,11-13H2,(H2,20,23)(H,21,24)
• InChIKey: STPBSKTVXGISER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.565611
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4401171
• LogD (pH = 7.4): 1.2470791
• Log P: 1.683689
• 摩尔折射率: 94.9365 cm^3
• 极化性: 36.594276 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.25
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5