ethyl 4-(oxan-2-ylmethyl)-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 522208
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: n1(c(CN2CCC(C(=O)OCC)(CC3OCCCC3)CC2)ccc1)c1ncccn1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccn1c1ncccn1)CC1CCCCO1
• InChI: InChI=1S/C23H32N4O3/c1-2-29-21(28)23(17-20-8-3-4-16-30-20)9-14-26(15-10-23)18-19-7-5-13-27(19)22-24-11-6-12-25-22/h5-7,11-13,20H,2-4,8-10,14-18H2,1H3
• InChIKey: WOQFRGKDSINTRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(oxan-2-ylmethyl)-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(oxan-2-ylmethyl)-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0755087
• LogD (pH = 7.4): 2.7771041
• Log P: 3.2444148
• 摩尔折射率: 126.3346 cm^3
• 极化性: 45.006855 Å^3
• 极化表面积: 69.48 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: 7
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.71
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6