N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)cyclohexanecarboxamide

• ChemBase编号: 690359
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: N(C(=O)C1CCCCC1)(C1CC1)Cc1cc(OCC2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)COc1cccc(c1)CN(C(=O)C1CCCCC1)C1CC1
• InChI: InChI=1S/C24H36N2O2/c1-25-14-6-8-20(16-25)18-28-23-11-5-7-19(15-23)17-26(22-12-13-22)24(27)21-9-3-2-4-10-21/h5,7,11,15,20-22H,2-4,6,8-10,12-14,16-18H2,1H3
• InChIKey: DRLXSSSNSMJJCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)cyclohexanecarboxamide
• 别名: N-cyclopropyl-N-{3-[(1-methyl-3-piperidinyl)methoxy]benzyl}cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8974247
• LogD (pH = 7.4): 2.496737
• Log P: 4.091896
• 摩尔折射率: 113.9188 cm^3
• 极化性: 44.706512 Å^3
• 极化表面积: 32.78 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: 3.96
• LOG S: -4.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7