3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide

• ChemBase编号: 449370
• 分子式: C33H43N3O5
• 平均质量: 561.71162
• 单一同位素质量: 561.32027149
• SMILES: c1(c(cc(cc1OC)CNC(=O)CC[C@@H]1[C@H](N2CCOCC2)CCN(C1)Cc1c2c(ccc1)cccc2)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CC[C@H]2CN(CC[C@H]2N2CCOCC2)Cc2cccc3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C33H43N3O5/c1-38-30-19-24(20-31(39-2)33(30)40-3)21-34-32(37)12-11-27-23-35(14-13-29(27)36-15-17-41-18-16-36)22-26-9-6-8-25-7-4-5-10-28(25)26/h4-10,19-20,27,29H,11-18,21-23H2,1-3H3,(H,34,37)/t27-,29+/m0/s1
• InChIKey: AIQBYIHBKCNABP-LMSSTIIKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
• 别名: 3-[(3S*,4R*)-4-(4-morpholinyl)-1-(1-naphthylmethyl)-3-piperidinyl]-N-(3,4,5-trimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.445625
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6537423
• LogD (pH = 7.4): 1.1269288
• Log P: 3.4288368
• 摩尔折射率: 161.5814 cm^3
• 极化性: 64.26404 Å^3
• 极化表面积: 72.5 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: 7
• 质子供体: 1
• Log P: 3.17
• LOG S: -2.95
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 8