N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine

• ChemBase编号: 844078
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: O1c2c(C=C(C1)CNC1CN(Cc3cc(OC)ccc3)CCC1)cccc2OC
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C24H30N2O3/c1-27-22-9-3-6-18(13-22)15-26-11-5-8-21(16-26)25-14-19-12-20-7-4-10-23(28-2)24(20)29-17-19/h3-4,6-7,9-10,12-13,21,25H,5,8,11,14-17H2,1-2H3
• InChIKey: JHNJNJPHDIDPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-[(8-methoxy-2H-chromen-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• 别名: 1-(3-methoxybenzyl)-N-[(8-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): -0.3292004
• LogD (pH = 7.4): 1.7267323
• Log P: 3.358346
• 摩尔折射率: 116.6525 cm^3
• 极化性: 45.49066 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: -2.93
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 5