1-[3-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 666050
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cccc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O/c1-19(26)22-11-6-10-21(16-22)17-25-14-7-12-23(18-25)24(2)15-13-20-8-4-3-5-9-20/h3-6,8-11,16,23H,7,12-15,17-18H2,1-2H3
• InChIKey: NNPMJPQFZXZWDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73272127
• LogD (pH = 7.4): 2.3828588
• Log P: 3.9696336
• 摩尔折射率: 109.6014 cm^3
• 极化性: 42.539352 Å^3
• 极化表面积: 23.55 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: 4.4
• LOG S: -2.67
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7