3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 436442
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(N1CC(N(CC1)C)CO)Nc1c(OCCCc2ccccc2)cccc1
• Canonical SMILES: OCC1CN(CCN1C)C(=O)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-24-13-14-25(16-19(24)17-26)22(27)23-20-11-5-6-12-21(20)28-15-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,19,26H,7,10,13-17H2,1H3,(H,23,27)
• InChIKey: VUGIPBBVDWQGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide
• 别名: 3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.866118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5014237
• LogD (pH = 7.4): 2.7395933
• Log P: 2.8415792
• 摩尔折射率: 111.8355 cm^3
• 极化性: 42.687683 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.76
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7