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

• ChemBase编号: 403608
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(CCN1CCN(CC1)C)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCN1CCN(CC1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H29N3O2/c1-4-9-22(16-17-6-5-7-18(15-17)24-3)19(23)8-10-21-13-11-20(2)12-14-21/h4-7,15H,1,8-14,16H2,2-3H3
• InChIKey: QPBUZGPKUUXSBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2696579
• LogD (pH = 7.4): 0.46152017
• Log P: 1.6907463
• 摩尔折射率: 98.6763 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.81
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8