N-cyclopropyl-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazine-2-carboxamide

• ChemBase编号: 363801
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)CCC1=C(CCCC1(C)C)C
• Canonical SMILES: O=C(C1NCCN(C1)CCC1=C(C)CCCC1(C)C)NC1CC1
• InChI: InChI=1S/C19H33N3O/c1-14-5-4-9-19(2,3)16(14)8-11-22-12-10-20-17(13-22)18(23)21-15-6-7-15/h15,17,20H,4-13H2,1-3H3,(H,21,23)
• InChIKey: PFBOQSBGNNBCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.73872
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1903923
• LogD (pH = 7.4): 0.22743255
• Log P: 2.1322248
• 摩尔折射率: 95.0822 cm^3
• 极化性: 37.566143 Å^3
• 极化表面积: 44.37 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: 3.68
• LOG S: -4.67
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5