[(3-methyl-1H-pyrazol-5-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine

• ChemBase编号: 483961
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: c1([nH]nc(c1)C)CN(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(Cc1[nH]nc(c1)C)CCc1ccccc1
• InChI: InChI=1S/C20H30N4/c1-17-13-20(22-21-17)16-24(12-10-18-7-4-3-5-8-18)15-19-9-6-11-23(2)14-19/h3-5,7-8,13,19H,6,9-12,14-16H2,1-2H3,(H,21,22)
• InChIKey: KCBODBCSFMGWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1H-pyrazol-5-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: [(5-methyl-2H-pyrazol-3-yl)methyl][(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amine
• 别名: N-[(1-methyl-3-piperidinyl)methyl]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-phenylethanamine

理论计算性质

JChem

• Acid pKa: 14.609173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3610234
• LogD (pH = 7.4): 0.34977737
• Log P: 2.8122957
• 摩尔折射率: 102.295 cm^3
• 极化性: 39.189312 Å^3
• 极化表面积: 35.16 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: 3.75
• LOG S: -2.2
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7