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

• ChemBase编号: 783573
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N(C(=O)C1CC1)(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)C1CC1
• InChI: InChI=1S/C22H33N3O/c26-22(20-10-11-20)25(15-18-6-4-12-23-14-18)17-19-7-5-13-24(16-19)21-8-2-1-3-9-21/h4,6,12,14,19-21H,1-3,5,7-11,13,15-17H2
• InChIKey: ZAPBKPLRWGIABQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4945939
• LogD (pH = 7.4): 0.46429354
• Log P: 3.031895
• 摩尔折射率: 105.2987 cm^3
• 极化性: 41.289223 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: 2.79
• LOG S: -2.88
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6