N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(4-methylpiperazin-1-yl)propanamide

• ChemBase编号: 577963
• 分子式: C24H40N4O2
• 平均质量: 416.6
• 单一同位素质量: 416.31512654
• SMILES: C(=O)(CCN1CCN(CC1)C)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCN1CCN(CC1)C)C
• InChI: InChI=1S/C24H40N4O2/c1-25-15-17-27(18-16-25)14-11-24(29)26(2)19-22-5-4-12-28(20-22)13-10-21-6-8-23(30-3)9-7-21/h6-9,22H,4-5,10-20H2,1-3H3
• InChIKey: IZNQIONPWQYPIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.4694853
• LogD (pH = 7.4): -1.2214766
• Log P: 1.7771213
• 摩尔折射率: 124.4389 cm^3
• 极化性: 48.41388 Å^3
• 极化表面积: 39.26 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: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -0.28
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8