3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 407699
• 分子式: C28H39N5O2
• 平均质量: 477.64156
• 单一同位素质量: 477.31037551
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ccncc2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccncc1
• InChI: InChI=1S/C28H39N5O2/c34-28(33-16-14-31(15-17-33)26-4-2-1-3-5-26)7-6-25-23-30(22-24-8-11-29-12-9-24)13-10-27(25)32-18-20-35-21-19-32/h1-5,8-9,11-12,25,27H,6-7,10,13-23H2/t25-,27+/m0/s1
• InChIKey: GPLDYOVHFFDAST-AHKZPQOWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 4-[(3S*,4R*)-3-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-(4-pyridinylmethyl)-4-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7006531
• LogD (pH = 7.4): 0.60080546
• Log P: 1.9321443
• 摩尔折射率: 140.4174 cm^3
• 极化性: 54.239864 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.37
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7