2-(4-ethylpiperazin-1-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 483434
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C24H40N4O/c1-4-26-14-16-28(17-15-26)20-24(29)25(3)18-22-9-7-12-27(19-22)13-11-23-10-6-5-8-21(23)2/h5-6,8,10,22H,4,7,9,11-20H2,1-3H3
• InChIKey: PKRMKEGZEJWFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.146655
• LogD (pH = 7.4): -0.008245574
• Log P: 2.5680091
• 摩尔折射率: 123.0661 cm^3
• 极化性: 47.678932 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -0.96
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7