N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(pyridine-3-carbonyl)piperidin-4-amine

• ChemBase编号: 755112
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: C(=O)(N1CCC(NC(C2=CCCCC2)C)CC1)c1cnccc1
• Canonical SMILES: CC(C1=CCCCC1)NC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H27N3O/c1-15(16-6-3-2-4-7-16)21-18-9-12-22(13-10-18)19(23)17-8-5-11-20-14-17/h5-6,8,11,14-15,18,21H,2-4,7,9-10,12-13H2,1H3
• InChIKey: SBJAXLGCMDJCHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(pyridine-3-carbonyl)piperidin-4-amine
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(pyridine-3-carbonyl)piperidin-4-amine
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-1-(pyridin-3-ylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3252416
• LogD (pH = 7.4): -0.64614147
• Log P: 1.9005566
• 摩尔折射率: 93.8661 cm^3
• 极化性: 36.03555 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.93
• LOG S: -3.13
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4