N-methyl-1-(2-phenylethyl)-N-[(2-propylpyrimidin-5-yl)methyl]piperidin-3-amine

• ChemBase编号: 325734
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: N1(CC(N(Cc2cnc(nc2)CCC)C)CCC1)CCc1ccccc1
• Canonical SMILES: CCCc1ncc(cn1)CN(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C22H32N4/c1-3-8-22-23-15-20(16-24-22)17-25(2)21-11-7-13-26(18-21)14-12-19-9-5-4-6-10-19/h4-6,9-10,15-16,21H,3,7-8,11-14,17-18H2,1-2H3
• InChIKey: JQEORYDMNVIEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-phenylethyl)-N-[(2-propylpyrimidin-5-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-methyl-1-(2-phenylethyl)-N-[(2-propylpyrimidin-5-yl)methyl]piperidin-3-amine
• 别名: N-methyl-1-(2-phenylethyl)-N-[(2-propyl-5-pyrimidinyl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4520969
• LogD (pH = 7.4): 2.0791726
• Log P: 3.9927046
• 摩尔折射率: 109.7152 cm^3
• 极化性: 42.444687 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -2.83
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6