4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 379096
• 分子式: C18H33N3O
• 平均质量: 307.47412
• 单一同位素质量: 307.26236269
• SMILES: C(=O)(N1CCC(C2CN(CC(C)(C)C)CC2)CC1)NCC=C
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C18H33N3O/c1-5-9-19-17(22)21-11-7-15(8-12-21)16-6-10-20(13-16)14-18(2,3)4/h5,15-16H,1,6-14H2,2-4H3,(H,19,22)
• InChIKey: IVHHLRWKRBEJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• 别名: N-allyl-4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.493628
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0849072
• LogD (pH = 7.4): -0.6326583
• Log P: 2.40621
• 摩尔折射率: 92.8248 cm^3
• 极化性: 36.058533 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.96
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5