5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 624385
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(ncc(CN2CCC(CC2)OCc2cnccc2)cn1)N1CCCC1
• Canonical SMILES: c1ccc(cn1)COC1CCN(CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H27N5O/c1-2-9-25(8-1)20-22-13-18(14-23-20)15-24-10-5-19(6-11-24)26-16-17-4-3-7-21-12-17/h3-4,7,12-14,19H,1-2,5-6,8-11,15-16H2
• InChIKey: HRLZWAIPDRKQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-{[4-(3-pyridinylmethoxy)-1-piperidinyl]methyl}-2-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6451147
• LogD (pH = 7.4): 1.1301783
• Log P: 1.6517464
• 摩尔折射率: 104.1118 cm^3
• 极化性: 39.3828 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -0.99
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6