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

• ChemBase编号: 529654
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(Cc2cc(OC)ccc2)CC(NCc2cnc(nc2)CCC)CCC1
• Canonical SMILES: CCCc1ncc(cn1)CNC1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H30N4O/c1-3-6-21-23-13-18(14-24-21)12-22-19-8-5-10-25(16-19)15-17-7-4-9-20(11-17)26-2/h4,7,9,11,13-14,19,22H,3,5-6,8,10,12,15-16H2,1-2H3
• InChIKey: XQIBYMOOSDGROB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45842797
• LogD (pH = 7.4): 1.6033393
• Log P: 3.114365
• 摩尔折射率: 106.1287 cm^3
• 极化性: 41.322933 Å^3
• 极化表面积: 50.28 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -2.9
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5