4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(oxan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 678103
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: C1(c2nc(ncc2)NCC2OCCCC2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCC1CCCCO1
• InChI: InChI=1S/C21H27ClN4O/c22-18-7-2-1-6-17(18)21(9-12-23-13-10-21)19-8-11-24-20(26-19)25-15-16-5-3-4-14-27-16/h1-2,6-8,11,16,23H,3-5,9-10,12-15H2,(H,24,25,26)
• InChIKey: KUMPUCKRXHRFSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(oxan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(oxan-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.68406
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3790681
• LogD (pH = 7.4): 1.1838421
• Log P: 3.5932684
• 摩尔折射率: 120.6361 cm^3
• 极化性: 42.07374 Å^3
• 极化表面积: 59.07 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: 2
• Log P: 2.93
• LOG S: -3.52
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5