N-cyclopropyl-4-methyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)benzamide

• ChemBase编号: 479976
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N(C(=O)c1ccc(cc1)C)(C1CC1)Cc1cc(OCC2CN(CCC2)C)ccc1
• Canonical SMILES: CN1CCCC(C1)COc1cccc(c1)CN(C(=O)c1ccc(cc1)C)C1CC1
• InChI: InChI=1S/C25H32N2O2/c1-19-8-10-22(11-9-19)25(28)27(23-12-13-23)17-20-5-3-7-24(15-20)29-18-21-6-4-14-26(2)16-21/h3,5,7-11,15,21,23H,4,6,12-14,16-18H2,1-2H3
• InChIKey: SOKYZAWZKDXTMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-methyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)benzamide
• 别名: N-cyclopropyl-4-methyl-N-{3-[(1-methyl-3-piperidinyl)methoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1515214
• LogD (pH = 7.4): 2.750835
• Log P: 4.3459897
• 摩尔折射率: 118.4283 cm^3
• 极化性: 45.532978 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: 4.26
• LOG S: -4.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7