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

• ChemBase编号: 594293
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: C(#Cc1ccccc1)C(=O)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)C#Cc1ccccc1)CCN(C)C
• InChI: InChI=1S/C27H35N3O2/c1-28(2)18-19-30(27(31)16-15-23-10-5-4-6-11-23)21-24-12-9-17-29(20-24)22-25-13-7-8-14-26(25)32-3/h4-8,10-11,13-14,24H,9,12,17-22H2,1-3H3
• InChIKey: AURFXSCSMBPQIZ-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)-3-phenylprop-2-ynamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-phenylprop-2-ynamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-3-phenyl-2-propynamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6621604
• LogD (pH = 7.4): 1.8652402
• Log P: 3.9070232
• 摩尔折射率: 129.3291 cm^3
• 极化性: 50.670887 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: 4.88
• LOG S: -3.03
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8