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

• ChemBase编号: 501205
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1c(nccc1CN1CC(COc2cc(OC)ccc2)CCC1)C(C)C
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)21-22-10-9-18(23-21)14-24-11-5-6-17(13-24)15-26-20-8-4-7-19(12-20)25-3/h4,7-10,12,16-17H,5-6,11,13-15H2,1-3H3
• InChIKey: PVHFXCWQLFGSJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.072808
• LogD (pH = 7.4): 3.5423481
• Log P: 3.7409027
• 摩尔折射率: 103.7352 cm^3
• 极化性: 40.463737 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.08
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7