3-[(3S,4R)-1-benzyl-4-(morpholin-4-yl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 542808
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ccccc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C24H38N4O2/c1-25-11-13-28(14-12-25)24(29)8-7-22-20-26(19-21-5-3-2-4-6-21)10-9-23(22)27-15-17-30-18-16-27/h2-6,22-23H,7-20H2,1H3/t22-,23+/m0/s1
• InChIKey: VRVCTLWREIRVOO-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(morpholin-4-yl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(morpholin-4-yl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 4-{(3S*,4R*)-1-benzyl-3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2217517
• LogD (pH = 7.4): -0.6816625
• Log P: 1.2586964
• 摩尔折射率: 122.0758 cm^3
• 极化性: 47.774303 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: 0.86
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6