3-{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide

• ChemBase编号: 721428
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: COc1c(CN2CCCC(C2)CCC(=O)NC2CC2)cc(cc1OC)Cl
• InChI: InChI=1S/C20H29ClN2O3/c1-25-18-11-16(21)10-15(20(18)26-2)13-23-9-3-4-14(12-23)5-8-19(24)22-17-6-7-17/h10-11,14,17H,3-9,12-13H2,1-2H3,(H,22,24)
• InChIKey: ZZOILYIZRPEYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• IUPAC传统名: 3-{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• 别名: 3-[1-(5-chloro-2,3-dimethoxybenzyl)-3-piperidinyl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.099829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84030586
• LogD (pH = 7.4): 2.493186
• Log P: 2.8698773
• 摩尔折射率: 103.743 cm^3
• 极化性: 40.611176 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.52
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6