2-(cyclohex-1-en-1-yl)-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 640867
• 分子式: C26H39N3O
• 平均质量: 409.60736
• 单一同位素质量: 409.30931288
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)CC1=CCCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)CC1=CCCCC1
• InChI: InChI=1S/C26H39N3O/c30-26(17-22-9-3-1-4-10-22)29(19-23-11-7-15-27-18-23)21-24-12-8-16-28(20-24)25-13-5-2-6-14-25/h7,9,11,15,18,24-25H,1-6,8,10,12-14,16-17,19-21H2
• InChIKey: ZNRWZCTZZQNZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-[(1-cyclohexyl-3-piperidinyl)methyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.62213373
• LogD (pH = 7.4): 1.5810215
• Log P: 4.148623
• 摩尔折射率: 124.5268 cm^3
• 极化性: 48.429947 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7