3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide

• ChemBase编号: 550465
• 分子式: C34H45N3O4
• 平均质量: 559.7388
• 单一同位素质量: 559.34100694
• SMILES: c1(c(cc(cc1OC)CNC(=O)CC[C@@H]1[C@@H](CCN(C1)CC(c1ccccc1)c1ccccc1)N(C)C)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CC[C@H]2CN(CC[C@H]2N(C)C)CC(c2ccccc2)c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C34H45N3O4/c1-36(2)30-18-19-37(24-29(26-12-8-6-9-13-26)27-14-10-7-11-15-27)23-28(30)16-17-33(38)35-22-25-20-31(39-3)34(41-5)32(21-25)40-4/h6-15,20-21,28-30H,16-19,22-24H2,1-5H3,(H,35,38)/t28-,30+/m0/s1
• InChIKey: JCSRBVUJZRZHGZ-MFMCTBQISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
• 别名: 3-[(3S*,4R*)-4-(dimethylamino)-1-(2,2-diphenylethyl)-3-piperidinyl]-N-(3,4,5-trimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.378181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5039941
• LogD (pH = 7.4): 0.8336541
• Log P: 4.4452987
• 摩尔折射率: 165.3783 cm^3
• 极化性: 64.479965 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.56
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9