N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 327872
• 分子式: C23H36N6O2
• 平均质量: 428.57094
• 单一同位素质量: 428.28997442
• SMILES: n1cnn(c1)CCC(=O)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)CCn1cncn1)CCN(C)C
• InChI: InChI=1S/C23H36N6O2/c1-26(2)13-14-28(23(30)10-12-29-19-24-18-25-29)16-20-7-6-11-27(15-20)17-21-8-4-5-9-22(21)31-3/h4-5,8-9,18-20H,6-7,10-17H2,1-3H3
• InChIKey: FWKQXZHMSCKFOA-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-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.486463
• LogD (pH = 7.4): -0.9691807
• Log P: 1.1844018
• 摩尔折射率: 135.8003 cm^3
• 极化性: 47.678005 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.3
• LOG S: -0.59
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 9