N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 495255
• 分子式: C24H34FN5O2
• 平均质量: 443.5574632
• 单一同位素质量: 443.26965357
• SMILES: n1cnn(c1)CCCC(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CCCn1cncn1
• InChI: InChI=1S/C24H34FN5O2/c25-23-7-2-1-5-21(23)16-28-12-9-20(10-13-28)15-29(17-22-6-4-14-32-22)24(31)8-3-11-30-19-26-18-27-30/h1-2,5,7,18-20,22H,3-4,6,8-17H2
• InChIKey: XAXNOWQDJLNFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-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): -0.35817733
• LogD (pH = 7.4): 1.4086497
• Log P: 2.131824
• 摩尔折射率: 134.6429 cm^3
• 极化性: 46.95514 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: 3.07
• LOG S: -3.02
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 10