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

• ChemBase编号: 460044
• 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(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CCCn1cncn1)C
• InChI: InChI=1S/C22H33N5O2/c1-25(22(28)6-4-13-27-18-23-17-24-27)15-20-5-3-12-26(16-20)14-11-19-7-9-21(29-2)10-8-19/h7-10,17-18,20H,3-6,11-16H2,1-2H3
• InChIKey: VWPCIEYYCATHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-({1-[2-(4-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): -1.5212657
• LogD (pH = 7.4): 0.0030697964
• Log P: 1.7430797
• 摩尔折射率: 127.2912 cm^3
• 极化性: 44.23481 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: -2.48
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9