N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide

• ChemBase编号: 671459
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N(C(=O)C1CCC1)(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCC1)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C23H35N3O/c27-23(21-9-4-10-21)26(16-19-7-5-13-24-15-19)18-20-8-6-14-25(17-20)22-11-2-1-3-12-22/h5,7,13,15,20-22H,1-4,6,8-12,14,16-18H2
• InChIKey: BSBMTKRBAIKODB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
• 别名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.050025463
• LogD (pH = 7.4): 0.90886223
• Log P: 3.4764636
• 摩尔折射率: 109.8997 cm^3
• 极化性: 43.133442 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.36
• LOG S: -3.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6