N-[(5-chloro-2-propoxyphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 753608
• 分子式: C19H29ClN2O2
• 平均质量: 352.89876
• 单一同位素质量: 352.19175586
• SMILES: c1(c(ccc(c1)Cl)OCCC)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)CCC1CCCCN1C)Cl
• InChI: InChI=1S/C19H29ClN2O2/c1-3-12-24-18-9-7-16(20)13-15(18)14-21-19(23)10-8-17-6-4-5-11-22(17)2/h7,9,13,17H,3-6,8,10-12,14H2,1-2H3,(H,21,23)
• InChIKey: DZOFHJLLAMMLBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-propoxyphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(5-chloro-2-propoxyphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-(5-chloro-2-propoxybenzyl)-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.043902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1831682
• LogD (pH = 7.4): 1.4603295
• Log P: 3.5708702
• 摩尔折射率: 99.2114 cm^3
• 极化性: 38.803482 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.99
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8