1-[(4-chlorophenyl)methyl]-N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 532632
• 分子式: C22H29ClN2O2
• 平均质量: 388.93086
• 单一同位素质量: 388.19175586
• SMILES: N1(Cc2ccc(Cl)cc2)CC(NCc2cc(c(cc2)OC)COC)CCC1
• Canonical SMILES: COCc1cc(CNC2CCCN(C2)Cc2ccc(cc2)Cl)ccc1OC
• InChI: InChI=1S/C22H29ClN2O2/c1-26-16-19-12-18(7-10-22(19)27-2)13-24-21-4-3-11-25(15-21)14-17-5-8-20(23)9-6-17/h5-10,12,21,24H,3-4,11,13-16H2,1-2H3
• InChIKey: PTYLEGBDFJNGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-amine
• 别名: 1-(4-chlorobenzyl)-N-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61646897
• LogD (pH = 7.4): 2.0686748
• Log P: 4.062427
• 摩尔折射率: 111.984 cm^3
• 极化性: 43.882736 Å^3
• 极化表面积: 33.73 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: 4.61
• LOG S: -3.81
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 6