1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase编号: 495534
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CCC1CCCCN1C
• InChI: InChI=1S/C21H33N3O2/c1-22-11-5-4-8-20(22)9-10-21(26)24-14-12-23(13-15-24)16-18-6-2-3-7-19(18)17-25/h2-3,6-7,20,25H,4-5,8-17H2,1H3
• InChIKey: PZHJTTJGJISFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC传统名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: [2-({4-[3-(1-methyl-2-piperidinyl)propanoyl]-1-piperazinyl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0709028
• LogD (pH = 7.4): -0.5287681
• Log P: 1.5486124
• 摩尔折射率: 106.4335 cm^3
• 极化性: 41.36993 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.1
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6