N-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-methyl-1-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 767374
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(ncc(CN(C2CN(CCc3ccccc3)CCC2)C)cn1)CCOC
• Canonical SMILES: COCCc1ncc(cn1)CN(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C22H32N4O/c1-25(17-20-15-23-22(24-16-20)11-14-27-2)21-9-6-12-26(18-21)13-10-19-7-4-3-5-8-19/h3-5,7-8,15-16,21H,6,9-14,17-18H2,1-2H3
• InChIKey: VMAJREOJPAOOBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6505054
• LogD (pH = 7.4): 0.97699326
• Log P: 2.884706
• 摩尔折射率: 111.6401 cm^3
• 极化性: 43.108437 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -1.91
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8