methyl 4-({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}carbamoyl)benzoate

• ChemBase编号: 377960
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(NC1CN(Cc2cc(OC)ccc2)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H26N2O4/c1-27-20-7-3-5-16(13-20)14-24-12-4-6-19(15-24)23-21(25)17-8-10-18(11-9-17)22(26)28-2/h3,5,7-11,13,19H,4,6,12,14-15H2,1-2H3,(H,23,25)
• InChIKey: QBAGPNAAABXOLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}carbamoyl)benzoate
• IUPAC传统名: methyl 4-({1-[(3-methoxyphenyl)methyl]piperidin-3-yl}carbamoyl)benzoate
• 别名: methyl 4-({[1-(3-methoxybenzyl)-3-piperidinyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.273557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0376025
• LogD (pH = 7.4): 2.7038517
• Log P: 3.10205
• 摩尔折射率: 108.3645 cm^3
• 极化性: 41.536003 Å^3
• 极化表面积: 67.87 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: 3.83
• LOG S: -4.05
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5