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

• ChemBase编号: 727366
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1cnn(c1)CCC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCn1cncn1)C
• InChI: InChI=1S/C21H31N5O2/c1-24(21(27)10-13-26-17-22-16-23-26)14-18-6-5-11-25(15-18)12-9-19-7-3-4-8-20(19)28-2/h3-4,7-8,16-18H,5-6,9-15H2,1-2H3
• InChIKey: PYOFZXSCJZZMGD-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-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7168019
• LogD (pH = 7.4): -0.0972403
• Log P: 1.4544184
• 摩尔折射率: 122.5362 cm^3
• 极化性: 42.395752 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.19
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8