3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide

• ChemBase编号: 493118
• 分子式: C28H41N3O4
• 平均质量: 483.64284
• 单一同位素质量: 483.30970681
• SMILES: N1(Cc2c(c(OC)ccc2)OC)C[C@@H]([C@@H](CC1)N(C)C)CCC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C28H41N3O4/c1-30(2)24-16-18-31(20-23-10-8-12-26(34-4)28(23)35-5)19-22(24)13-14-27(32)29-17-15-21-9-6-7-11-25(21)33-3/h6-12,22,24H,13-20H2,1-5H3,(H,29,32)/t22-,24+/m0/s1
• InChIKey: XVXHHSJMBFWDIA-LADGPHEKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-1-(2,3-dimethoxybenzyl)-4-(dimethylamino)-3-piperidinyl]-N-[2-(2-methoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.64217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4985083
• LogD (pH = 7.4): 0.31063837
• Log P: 2.9465218
• 摩尔折射率: 140.8117 cm^3
• 极化性: 54.94877 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.41
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8