N-(3-methoxypropyl)-1-methyl-N-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-amine

• ChemBase编号: 685286
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(ncc(CN(C2CCN(CC2)C)CCCOC)cn1)N1CCCC1
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H33N5O/c1-22-11-6-18(7-12-22)24(10-5-13-25-2)16-17-14-20-19(21-15-17)23-8-3-4-9-23/h14-15,18H,3-13,16H2,1-2H3
• InChIKey: NWGGUVZPTDGBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-N-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-amine
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-N-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-amine
• 别名: N-(3-methoxypropyl)-1-methyl-N-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.5755646
• LogD (pH = 7.4): -0.97953194
• Log P: 1.22355
• 摩尔折射率: 104.5406 cm^3
• 极化性: 39.585705 Å^3
• 极化表面积: 44.73 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: 2.09
• LOG S: -2.51
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8