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

• ChemBase编号: 726681
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC2CN(CCC2)C)ccc1)CC1CCCC1
• Canonical SMILES: CN1CCCC(C1)COc1cccc(c1)CN(C(=O)CC1CCCC1)C1CC1
• InChI: InChI=1S/C24H36N2O2/c1-25-13-5-9-21(16-25)18-28-23-10-4-8-20(14-23)17-26(22-11-12-22)24(27)15-19-6-2-3-7-19/h4,8,10,14,19,21-22H,2-3,5-7,9,11-13,15-18H2,1H3
• InChIKey: NYJDKZMNWOVBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)acetamide
• 别名: 2-cyclopentyl-N-cyclopropyl-N-{3-[(1-methyl-3-piperidinyl)methoxy]benzyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6414579
• LogD (pH = 7.4): 2.2407696
• Log P: 3.835929
• 摩尔折射率: 113.8929 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8