N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 475059
• 分子式: C26H43N3O4
• 平均质量: 461.63732
• 单一同位素质量: 461.32535687
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)CC(C)C)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CC[C@H]2CN(CC[C@H]2N2CCOCC2)CC(C)C)ccc1OC
• InChI: InChI=1S/C26H43N3O4/c1-20(2)18-28-12-10-23(29-13-15-33-16-14-29)22(19-28)6-8-26(30)27-11-9-21-5-7-24(31-3)25(17-21)32-4/h5,7,17,20,22-23H,6,8-16,18-19H2,1-4H3,(H,27,30)/t22-,23+/m0/s1
• InChIKey: MVHRLZVIZCPZQV-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S*,4R*)-1-isobutyl-4-(4-morpholinyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 极化性: 52.007946 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 15.859715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6751081
• LogD (pH = 7.4): -0.044986308
• Log P: 2.4055226
• 摩尔折射率: 132.5546 cm^3

Provided by Chembridge

• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.33