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

• ChemBase编号: 737233
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(c1cnc(nc1)C)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cnc(nc1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-17-23-14-20(15-24-17)22(27)25(2)16-19-9-12-26(13-10-19)11-8-18-4-6-21(28-3)7-5-18/h4-7,14-15,19H,8-13,16H2,1-3H3
• InChIKey: NDSJFPNWGLTNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylpyrimidine-5-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2338374
• LogD (pH = 7.4): 0.39453202
• Log P: 2.0700731
• 摩尔折射率: 112.3184 cm^3
• 极化性: 42.54523 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.22
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7