methyl[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine

• ChemBase编号: 339276
• 分子式: C24H38N4
• 平均质量: 382.58532
• 单一同位素质量: 382.30964724
• SMILES: c1(c(nn(c1)CCC)C)CN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CCCn1nc(c(c1)CN(CC1CCCN(C1)CCc1ccccc1C)C)C
• InChI: InChI=1S/C24H38N4/c1-5-13-28-19-24(21(3)25-28)18-26(4)16-22-10-8-14-27(17-22)15-12-23-11-7-6-9-20(23)2/h6-7,9,11,19,22H,5,8,10,12-18H2,1-4H3
• InChIKey: HVSJRRAYVHUFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: methyl[(3-methyl-1-propylpyrazol-4-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: N-methyl-1-{1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.80568296
• LogD (pH = 7.4): 1.6719557
• Log P: 4.4087224
• 摩尔折射率: 131.9473 cm^3
• 极化性: 46.40931 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.12
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7