4-benzyl-2-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide

• ChemBase编号: 369627
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1C(CN(CC1)Cc1ccccc1)CO)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: OCC1CN(CCN1C(=O)Nc1cccc2c1CCCC2)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c27-17-20-16-25(15-18-7-2-1-3-8-18)13-14-26(20)23(28)24-22-12-6-10-19-9-4-5-11-21(19)22/h1-3,6-8,10,12,20,27H,4-5,9,11,13-17H2,(H,24,28)
• InChIKey: LMVJYSMAPNXEBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-2-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-benzyl-2-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
• 别名: 4-benzyl-2-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.451986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2397728
• LogD (pH = 7.4): 3.5816681
• Log P: 3.7182748
• 摩尔折射率: 113.4985 cm^3
• 极化性: 43.04582 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.77
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4