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

• ChemBase编号: 439148
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC2CN(CCC2)C)ccc1)c1cnccc1
• Canonical SMILES: CN1CCCC(C1)COc1cccc(c1)CN(C(=O)c1cccnc1)C1CC1
• InChI: InChI=1S/C23H29N3O2/c1-25-12-4-6-19(15-25)17-28-22-8-2-5-18(13-22)16-26(21-9-10-21)23(27)20-7-3-11-24-14-20/h2-3,5,7-8,11,13-14,19,21H,4,6,9-10,12,15-17H2,1H3
• InChIKey: NOZIVWBHKHNOFJ-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)pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)pyridine-3-carboxamide
• 别名: N-cyclopropyl-N-{3-[(1-methyl-3-piperidinyl)methoxy]benzyl}nicotinamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.23
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.5844739
• LogD (pH = 7.4): 1.0196788
• Log P: 2.6148958
• 摩尔折射率: 111.2302 cm^3
• 极化性: 42.85834 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4