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

• ChemBase编号: 462254
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N(C(=O)C(CC)CC)(C1CC1)Cc1cc(OCC2CN(CCC2)C)ccc1
• Canonical SMILES: CCC(C(=O)N(C1CC1)Cc1cccc(c1)OCC1CCCN(C1)C)CC
• InChI: InChI=1S/C23H36N2O2/c1-4-20(5-2)23(26)25(21-11-12-21)16-18-8-6-10-22(14-18)27-17-19-9-7-13-24(3)15-19/h6,8,10,14,19-21H,4-5,7,9,11-13,15-17H2,1-3H3
• InChIKey: ZTCMYDJBNQBEEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9165824
• LogD (pH = 7.4): 2.5158942
• Log P: 4.1110535
• 摩尔折射率: 111.12 cm^3
• 极化性: 43.595806 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7