3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 423563
• 分子式: C28H41N5O2
• 平均质量: 479.65744
• 单一同位素质量: 479.32602558
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnccc2)CCC(=O)NC(C)C)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NC(C)C)Cc1cccnc1
• InChI: InChI=1S/C28H41N5O2/c1-22(2)30-28(34)11-10-24-21-31(20-23-7-6-13-29-19-23)14-12-25(24)32-15-17-33(18-16-32)26-8-4-5-9-27(26)35-3/h4-9,13,19,22,24-25H,10-12,14-18,20-21H2,1-3H3,(H,30,34)/t24-,25+/m0/s1
• InChIKey: LTJHHNLWTLYWQZ-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-isopropyl-3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(3-pyridinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.721974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5426646
• LogD (pH = 7.4): 1.0355386
• Log P: 2.5426803
• 摩尔折射率: 142.0768 cm^3
• 极化性: 54.955963 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.4
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7