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

• ChemBase编号: 621071
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: n1(ncc(c1)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)C(C)C
• Canonical SMILES: CCN(Cc1cnn(c1)C(C)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H38N4O/c1-5-26(18-23-15-25-28(19-23)20(2)3)16-22-9-7-12-27(17-22)13-11-21-8-6-10-24(14-21)29-4/h6,8,10,14-15,19-20,22H,5,7,9,11-13,16-18H2,1-4H3
• InChIKey: HYTXEDZJZZZLOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: ethyl[(1-isopropylpyrazol-4-yl)methyl]({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3931166
• LogD (pH = 7.4): 1.3826513
• Log P: 3.8571203
• 摩尔折射率: 133.4212 cm^3
• 极化性: 47.21754 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.23
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7