N-(pyridin-3-ylmethyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazine-2-carboxamide

• ChemBase编号: 865462
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C1(=C(CCCC1(C)C)C)CCN1CC(C(=O)NCc2cnccc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)CCC1=C(C)CCCC1(C)C)NCc1cccnc1
• InChI: InChI=1S/C22H34N4O/c1-17-6-4-9-22(2,3)19(17)8-12-26-13-11-24-20(16-26)21(27)25-15-18-7-5-10-23-14-18/h5,7,10,14,20,24H,4,6,8-9,11-13,15-16H2,1-3H3,(H,25,27)
• InChIKey: QMKTYLFQZRQSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazine-2-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazine-2-carboxamide
• 别名: N-(3-pyridinylmethyl)-4-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-2-piperazinecarboxamide

理论计算性质

JChem

• 极化性: 43.309254 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.367532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2248534
• LogD (pH = 7.4): 0.23909236
• Log P: 2.173461
• 摩尔折射率: 110.3267 cm^3

Provided by Chembridge

• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -3.73