N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 377522
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C(=O)(c1cnc(nc1)C)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1cnc(nc1)C)C
• InChI: InChI=1S/C21H27FN4O/c1-16-23-13-19(14-24-16)21(27)25(2)15-18-7-10-26(11-8-18)9-6-17-4-3-5-20(22)12-17/h3-5,12-14,18H,6-11,15H2,1-2H3
• InChIKey: SVYOWNATZRGYQE-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,2-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylpyrimidine-5-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5493495
• LogD (pH = 7.4): 1.2217474
• Log P: 2.413128
• 摩尔折射率: 106.0716 cm^3
• 极化性: 39.687286 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.25
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6