4-{[3-(2-methylphenoxymethyl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 635506
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n1c(nccc1CN1CC(COc2c(C)cccc2)CCC1)C(C)C
• Canonical SMILES: Cc1ccccc1OCC1CCCN(C1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C21H29N3O/c1-16(2)21-22-11-10-19(23-21)14-24-12-6-8-18(13-24)15-25-20-9-5-4-7-17(20)3/h4-5,7,9-11,16,18H,6,8,12-15H2,1-3H3
• InChIKey: YKVWCDWMOAGJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-methylphenoxymethyl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-{[3-(2-methylphenoxymethyl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-isopropyl-4-({3-[(2-methylphenoxy)methyl]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7321692
• LogD (pH = 7.4): 4.2240214
• Log P: 4.436794
• 摩尔折射率: 102.3132 cm^3
• 极化性: 39.726307 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.53
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6