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

• ChemBase编号: 383676
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C27H37N3O2/c1-32-26-13-5-8-22(16-26)17-27(31)30(19-23-9-6-14-28-18-23)21-24-10-7-15-29(20-24)25-11-3-2-4-12-25/h5-6,8-9,13-14,16,18,24-25H,2-4,7,10-12,15,17,19-21H2,1H3
• InChIKey: NHSRAIHUOTVPGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4022787
• LogD (pH = 7.4): 1.3611659
• Log P: 3.9287672
• 摩尔折射率: 129.0846 cm^3
• 极化性: 50.4505 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.86
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7