ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 525108
• 分子式: C22H31ClN2O5
• 平均质量: 438.94494
• 单一同位素质量: 438.19214978
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Nc1cc(ccc1OC)Cl
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1cc(Cl)ccc1OC)CC1CCCCO1
• InChI: InChI=1S/C22H31ClN2O5/c1-3-29-20(26)22(15-17-6-4-5-13-30-17)9-11-25(12-10-22)21(27)24-18-14-16(23)7-8-19(18)28-2/h7-8,14,17H,3-6,9-13,15H2,1-2H3,(H,24,27)
• InChIKey: GNNREOUHAIXVGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(5-chloro-2-methoxyphenyl)amino]carbonyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.704507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4641128
• LogD (pH = 7.4): 3.4640925
• Log P: 3.464113
• 摩尔折射率: 116.1528 cm^3
• 极化性: 44.730095 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 3.53
• LOG S: -5.97
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4