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

• ChemBase编号: 545290
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n1cnn(c1)CCC(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)CCn1cncn1)C
• InChI: InChI=1S/C20H28FN5O/c1-24(20(27)8-12-26-16-22-15-23-26)14-18-6-10-25(11-7-18)9-5-17-3-2-4-19(21)13-17/h2-4,13,15-16,18H,5-12,14H2,1H3
• InChIKey: MPNPPVITODIPPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2161897
• LogD (pH = 7.4): 0.52239996
• Log P: 1.7132349
• 摩尔折射率: 116.3882 cm^3
• 极化性: 39.544605 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.62
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8