1-[4-(methoxymethyl)piperidin-1-yl]-3-(2-methylphenyl)-3-phenylpropan-1-one

• ChemBase编号: 678481
• 分子式: C23H29NO2
• 平均质量: 351.48186
• 单一同位素质量: 351.21982917
• SMILES: C(=O)(N1CCC(CC1)COC)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C23H29NO2/c1-18-8-6-7-11-21(18)22(20-9-4-3-5-10-20)16-23(25)24-14-12-19(13-15-24)17-26-2/h3-11,19,22H,12-17H2,1-2H3
• InChIKey: STZZMVUSVOMEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methoxymethyl)piperidin-1-yl]-3-(2-methylphenyl)-3-phenylpropan-1-one
• IUPAC传统名: 1-[4-(methoxymethyl)piperidin-1-yl]-3-(2-methylphenyl)-3-phenylpropan-1-one
• 别名: 4-(methoxymethyl)-1-[3-(2-methylphenyl)-3-phenylpropanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0520034
• LogD (pH = 7.4): 4.0520034
• Log P: 4.0520034
• 摩尔折射率: 106.5605 cm^3
• 极化性: 41.295395 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -5.2
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5