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

• ChemBase编号: 768453
• 分子式: C19H23ClN4
• 平均质量: 342.86572
• 单一同位素质量: 342.16112444
• SMILES: C1(c2nc(ncc2)NCC2CC2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCC1CC1
• InChI: InChI=1S/C19H23ClN4/c20-16-4-2-1-3-15(16)19(8-11-21-12-9-19)17-7-10-22-18(24-17)23-13-14-5-6-14/h1-4,7,10,14,21H,5-6,8-9,11-13H2,(H,22,23,24)
• InChIKey: JEHGCODYXSIVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(cyclopropylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(cyclopropylmethyl)pyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-(cyclopropylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.780704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29632276
• LogD (pH = 7.4): 1.1011761
• Log P: 3.5106878
• 摩尔折射率: 109.7224 cm^3
• 极化性: 37.69657 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.48
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 5