N-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 435750
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CC=C)C(N1CCN(CC1)C)C
• Canonical SMILES: C=CCN(C(=O)C(N1CCN(CC1)C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H29N3O2/c1-5-9-22(15-17-7-6-8-18(14-17)24-4)19(23)16(2)21-12-10-20(3)11-13-21/h5-8,14,16H,1,9-13,15H2,2-4H3
• InChIKey: SLVLOBBIOFXJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-N-(3-methoxybenzyl)-2-(4-methylpiperazin-1-yl)propanamide

理论计算性质

Provided by Chembridge

• Log P: 1.64
• LOG S: -3.02
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 98.4708 cm^3
• 极化性: 38.238842 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16522548
• LogD (pH = 7.4): 1.5420898
• Log P: 2.022498