4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(furan-2-ylmethyl)-N-methylpyrimidin-2-amine

• ChemBase编号: 490313
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: c1(nc(C2(c3c(Cl)cccc3)CCNCC2)ccn1)N(Cc1occc1)C
• Canonical SMILES: CN(c1nccc(n1)C1(CCNCC1)c1ccccc1Cl)Cc1ccco1
• InChI: InChI=1S/C21H23ClN4O/c1-26(15-16-5-4-14-27-16)20-24-11-8-19(25-20)21(9-12-23-13-10-21)17-6-2-3-7-18(17)22/h2-8,11,14,23H,9-10,12-13,15H2,1H3
• InChIKey: SCJRCRVUEFQCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(furan-2-ylmethyl)-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(furan-2-ylmethyl)-N-methylpyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-(2-furylmethyl)-N-methyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93701893
• LogD (pH = 7.4): 1.7413411
• Log P: 4.150096
• 摩尔折射率: 119.0187 cm^3
• 极化性: 41.199287 Å^3
• 极化表面积: 54.19 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: 4.15
• LOG S: -4.53
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5