methyl(naphthalen-1-ylmethyl)[(4-{[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase编号: 372960
• 分子式: C35H40N2O5
• 平均质量: 568.7025
• 单一同位素质量: 568.29372239
• SMILES: N1(C(=O)c2cc(c(c(c2)OC)OC)OC)CC(COc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CCCC(C1)COc1ccc(cc1)CN(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C35H40N2O5/c1-36(23-28-12-7-11-27-10-5-6-13-31(27)28)21-25-14-16-30(17-15-25)42-24-26-9-8-18-37(22-26)35(38)29-19-32(39-2)34(41-4)33(20-29)40-3/h5-7,10-17,19-20,26H,8-9,18,21-24H2,1-4H3
• InChIKey: SZMIGQJOVZYKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(naphthalen-1-ylmethyl)[(4-{[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC传统名: methyl(naphthalen-1-ylmethyl)[(4-{[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• 别名: N-methyl-1-(1-naphthyl)-N-(4-{[1-(3,4,5-trimethoxybenzoyl)-3-piperidinyl]methoxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3792574
• LogD (pH = 7.4): 3.944994
• Log P: 5.6079397
• 摩尔折射率: 166.6283 cm^3
• 极化性: 65.472984 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.03
• LOG S: -5.58
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 8