N-[4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 865229
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H31N3O/c1-19(27)24-22-12-10-21(11-13-22)17-26-15-6-9-23(18-26)25(2)16-14-20-7-4-3-5-8-20/h3-5,7-8,10-13,23H,6,9,14-18H2,1-2H3,(H,24,27)
• InChIKey: GKSOEQNFOIAVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07722625
• LogD (pH = 7.4): 1.3502363
• Log P: 3.6496964
• 摩尔折射率: 114.0616 cm^3
• 极化性: 43.663345 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.98
• LOG S: -3.43
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7