N-[2-(dimethylamino)ethyl]-N-methyl-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-amine

• ChemBase编号: 762514
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(C(=O)N2CC(N(CCN(C)C)C)CCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)c1cnc(nc1c1ccccc1)C)C)C
• InChI: InChI=1S/C22H31N5O/c1-17-23-15-20(21(24-17)18-9-6-5-7-10-18)22(28)27-12-8-11-19(16-27)26(4)14-13-25(2)3/h5-7,9-10,15,19H,8,11-14,16H2,1-4H3
• InChIKey: ZYTLNWDDDCWDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-{1-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-3-piperidinyl}-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3406092
• LogD (pH = 7.4): 0.37443975
• Log P: 2.2851553
• 摩尔折射率: 114.2321 cm^3
• 极化性: 44.860878 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.63
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6