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

• ChemBase编号: 535991
• 分子式: C31H41N3O3
• 平均质量: 503.67554
• 单一同位素质量: 503.31479219
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cc2c(cc1)cccc2)N(C)C)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C31H41N3O3/c1-33(2)28-16-18-34(21-24-9-11-25-7-5-6-8-26(25)19-24)22-27(28)12-14-31(35)32-17-15-23-10-13-29(36-3)30(20-23)37-4/h5-11,13,19-20,27-28H,12,14-18,21-22H2,1-4H3,(H,32,35)/t27-,28+/m0/s1
• InChIKey: CZBGFRACWRVIQP-WUFINQPMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.820566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1617494
• LogD (pH = 7.4): 1.1854019
• Log P: 4.09367
• 摩尔折射率: 150.7987 cm^3
• 极化性: 59.98819 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.29
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8