methyl 6-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-4-carboxylate

• ChemBase编号: 469983
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(cc(C(=O)OC)ncn1)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCC(CC1)Oc1ccccc1OC
• InChI: InChI=1S/C18H21N3O4/c1-23-15-5-3-4-6-16(15)25-13-7-9-21(10-8-13)17-11-14(18(22)24-2)19-12-20-17/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: QDYMTXZNGKVEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-[4-(2-methoxyphenoxy)-1-piperidinyl]-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4357326
• LogD (pH = 7.4): 2.4360993
• Log P: 2.436104
• 摩尔折射率: 93.5651 cm^3
• 极化性: 35.406036 Å^3
• 极化表面积: 73.78 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: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.58
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 6