N-methyl-N-(2-phenylethyl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 388595
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(cc1)Oc1ncccn1)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O/c1-28(18-14-21-7-3-2-4-8-21)23-9-5-17-29(20-23)19-22-10-12-24(13-11-22)30-25-26-15-6-16-27-25/h2-4,6-8,10-13,15-16,23H,5,9,14,17-20H2,1H3
• InChIKey: RWXAEZBLGHJEHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenylethyl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-methyl-N-(2-phenylethyl)-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidin-3-amine
• 别名: N-methyl-N-(2-phenylethyl)-1-[4-(2-pyrimidinyloxy)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.028915
• LogD (pH = 7.4): 2.40039
• Log P: 4.6675487
• 摩尔折射率: 122.0497 cm^3
• 极化性: 47.32433 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 4.61
• LOG S: -3.03
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8