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

• ChemBase编号: 335342
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: n1cnn(c1)CCCC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCCn1cncn1)C
• InChI: InChI=1S/C22H33N5O2/c1-25(22(28)10-6-13-27-18-23-17-24-27)15-19-7-5-12-26(16-19)14-11-20-8-3-4-9-21(20)29-2/h3-4,8-9,17-19H,5-7,10-16H2,1-2H3
• InChIKey: ATVMOEZOZHZCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4281429
• LogD (pH = 7.4): 0.19142088
• Log P: 1.7430797
• 摩尔折射率: 127.2912 cm^3
• 极化性: 44.23632 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.64
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9