N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 555134
• 分子式: C22H39N3O
• 平均质量: 361.56456
• 单一同位素质量: 361.30931288
• SMILES: N1(CC(C(=O)NCCC2=CCCCC2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCCC1=CCCCC1
• InChI: InChI=1S/C22H39N3O/c1-18(2)24-15-11-21(12-16-24)25-14-6-9-20(17-25)22(26)23-13-10-19-7-4-3-5-8-19/h7,18,20-21H,3-6,8-17H2,1-2H3,(H,23,26)
• InChIKey: UTXZZQCMHMJXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8531125
• LogD (pH = 7.4): -0.4093765
• Log P: 2.7114289
• 摩尔折射率: 110.8264 cm^3
• 极化性: 43.10004 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.32
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5