4-[4-(2-chlorophenyl)piperidin-4-yl]-N-methyl-N-(pyridin-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 437078
• 分子式: C22H24ClN5
• 平均质量: 393.91246
• 单一同位素质量: 393.17202347
• SMILES: c1(nc(C2(c3c(Cl)cccc3)CCNCC2)ccn1)N(Cc1cnccc1)C
• Canonical SMILES: CN(c1nccc(n1)C1(CCNCC1)c1ccccc1Cl)Cc1cccnc1
• InChI: InChI=1S/C22H24ClN5/c1-28(16-17-5-4-11-25-15-17)21-26-12-8-20(27-21)22(9-13-24-14-10-22)18-6-2-3-7-19(18)23/h2-8,11-12,15,24H,9-10,13-14,16H2,1H3
• InChIKey: OOTZJXLPWXPMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-methyl-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-methyl-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-methyl-N-(3-pyridinylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• 极化性: 43.435566 Å^3
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58673096
• LogD (pH = 7.4): 1.4623376
• Log P: 3.8721771
• 摩尔折射率: 124.4709 cm^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -2.74
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5