N-[(6-methoxy-2H-chromen-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine

• ChemBase编号: 651406
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: c12C=C(COc1ccc(c2)OC)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C24H30N2O3/c1-27-22-7-3-5-18(12-22)15-26-10-4-6-21(16-26)25-14-19-11-20-13-23(28-2)8-9-24(20)29-17-19/h3,5,7-9,11-13,21,25H,4,6,10,14-17H2,1-2H3
• InChIKey: LDOPIRJGQNLADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2H-chromen-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-[(6-methoxy-2H-chromen-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• 别名: 1-(3-methoxybenzyl)-N-[(6-methoxy-2H-chromen-3-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32810843
• LogD (pH = 7.4): 1.7294663
• Log P: 3.358346
• 摩尔折射率: 116.6525 cm^3
• 极化性: 45.4882 Å^3
• 极化表面积: 42.96 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: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -2.88
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 5