N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 679559
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: n1cnn(c1)CCC(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)CCn1cncn1
• InChI: InChI=1S/C24H35N5O2/c1-20-5-2-3-6-22(20)16-27-11-8-21(9-12-27)15-28(17-23-7-4-14-31-23)24(30)10-13-29-19-25-18-26-29/h2-3,5-6,18-19,21,23H,4,7-17H2,1H3
• InChIKey: WYOASAYYPGKFRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-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): -1.078815
• LogD (pH = 7.4): 0.40567842
• Log P: 2.2138822
• 摩尔折射率: 134.7127 cm^3
• 极化性: 47.203777 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: 3.24
• LOG S: -2.52
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9