3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propan-1-one

• ChemBase编号: 640034
• 分子式: C31H43N5O2
• 平均质量: 517.70542
• 单一同位素质量: 517.34167564
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ncccc2)CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C31H43N5O2/c37-31(36-19-17-33(18-20-36)15-6-9-27-7-2-1-3-8-27)12-11-28-25-34(26-29-10-4-5-14-32-29)16-13-30(28)35-21-23-38-24-22-35/h1-10,14,28,30H,11-13,15-26H2/b9-6+/t28-,30+/m0/s1
• InChIKey: VYQQMGYZALIEPF-JOENYRRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propan-1-one
• 别名: 4-[(3S*,4R*)-3-(3-oxo-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propyl)-1-(2-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): -1.6101602
• LogD (pH = 7.4): 1.6037446
• Log P: 2.4568846
• 摩尔折射率: 154.3279 cm^3
• 极化性: 59.99951 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -1.39
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 9