N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)but-3-enamide

• ChemBase编号: 787634
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(Cc2c(OC)cccc2)CC(CN(C(=O)CC=C)CCN(C)C)CCC1
• Canonical SMILES: C=CCC(=O)N(CC1CCCN(C1)Cc1ccccc1OC)CCN(C)C
• InChI: InChI=1S/C22H35N3O2/c1-5-9-22(26)25(15-14-23(2)3)17-19-10-8-13-24(16-19)18-20-11-6-7-12-21(20)27-4/h5-7,11-12,19H,1,8-10,13-18H2,2-4H3
• InChIKey: ABGZZNMOGQBHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)but-3-enamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)but-3-enamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-3-butenamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.298026
• LogD (pH = 7.4): 0.21901767
• Log P: 2.3725903
• 摩尔折射率: 112.7965 cm^3
• 极化性: 43.77213 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -1.0
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8