N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)cyclohexanecarboxamide

• ChemBase编号: 498111
• 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(OCCN2CCCCC2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C24H36N2O2/c27-24(21-9-3-1-4-10-21)26(22-12-13-22)19-20-8-7-11-23(18-20)28-17-16-25-14-5-2-6-15-25/h7-8,11,18,21-22H,1-6,9-10,12-17,19H2
• InChIKey: UILRVEWHKWVAQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)cyclohexanecarboxamide
• 别名: N-cyclopropyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3139212
• LogD (pH = 7.4): 2.9710927
• Log P: 4.431943
• 摩尔折射率: 113.9096 cm^3
• 极化性: 44.706467 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8