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

• ChemBase编号: 567266
• 分子式: C22H32FN5O
• 平均质量: 401.5207832
• 单一同位素质量: 401.25908889
• SMILES: n1cnn(c1)CCCC(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CCCn1cncn1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H32FN5O/c1-2-27(22(29)9-5-12-28-18-24-17-25-28)16-20-7-4-11-26(15-20)13-10-19-6-3-8-21(23)14-19/h3,6,8,14,17-18,20H,2,4-5,7,9-13,15-16H2,1H3
• InChIKey: BSYXLSHJMCTQDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57437456
• LogD (pH = 7.4): 1.1504738
• Log P: 2.400261
• 摩尔折射率: 125.793 cm^3
• 极化性: 43.219677 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.26
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9