N-[(1-{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 442763
• 分子式: C19H29ClN2O2
• 平均质量: 352.89876
• 单一同位素质量: 352.19175586
• SMILES: N1(Cc2cc(c(OC(CC)C)cc2)Cl)CCC(CNC(=O)C)CC1
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CN1CCC(CC1)CNC(=O)C)C
• InChI: InChI=1S/C19H29ClN2O2/c1-4-14(2)24-19-6-5-17(11-18(19)20)13-22-9-7-16(8-10-22)12-21-15(3)23/h5-6,11,14,16H,4,7-10,12-13H2,1-3H3,(H,21,23)
• InChIKey: XVZMBWCEJCHSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[3-chloro-4-(sec-butoxy)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-{[1-(4-sec-butoxy-3-chlorobenzyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.289164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9221609
• LogD (pH = 7.4): 2.6399431
• Log P: 3.1475465
• 摩尔折射率: 99.2037 cm^3
• 极化性: 38.82996 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7