N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 521141
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OC)C)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(Cc1cc(Cl)ccc1OC)C
• InChI: InChI=1S/C18H25ClN2O4/c1-20(11-14-10-15(19)4-5-16(14)25-3)18(23)13-6-8-21(9-7-13)17(22)12-24-2/h4-5,10,13H,6-9,11-12H2,1-3H3
• InChIKey: YFNOGFZUOWSFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-1-(methoxyacetyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1273087
• LogD (pH = 7.4): 1.127309
• Log P: 1.127309
• 摩尔折射率: 96.5908 cm^3
• 极化性: 37.39697 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.15
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6