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

• ChemBase编号: 574879
• 分子式: C20H35N5O3
• 平均质量: 393.5236
• 单一同位素质量: 393.27399001
• SMILES: n1cnn(c1)CCCC(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCCn1cncn1)CC1CCCO1
• InChI: InChI=1S/C20H35N5O3/c1-27-13-11-23-9-6-18(7-10-23)14-24(15-19-4-3-12-28-19)20(26)5-2-8-25-17-21-16-22-25/h16-19H,2-15H2,1H3
• InChIKey: KHNCQZDGQLIPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-{[1-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8883362
• LogD (pH = 7.4): -1.2233754
• Log P: 0.21767339
• 摩尔折射率: 120.8574 cm^3
• 极化性: 42.09003 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.06
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 10