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

• ChemBase编号: 649568
• 分子式: C25H32N6O
• 平均质量: 432.56118
• 单一同位素质量: 432.26375967
• SMILES: n1cnn(c1)CCC(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCn1cncn1
• InChI: InChI=1S/C25H32N6O/c1-21-5-2-3-7-24(21)18-29-12-8-22(9-13-29)16-30(17-23-6-4-11-26-15-23)25(32)10-14-31-20-27-19-28-31/h2-7,11,15,19-20,22H,8-10,12-14,16-18H2,1H3
• InChIKey: UBQUIQMAYDLVLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-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): -1.0628777
• LogD (pH = 7.4): 0.49288055
• Log P: 2.302094
• 摩尔折射率: 138.9137 cm^3
• 极化性: 48.567753 Å^3
• 极化表面积: 67.15 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: 2.51
• LOG S: -2.57
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 9