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

• ChemBase编号: 523131
• 分子式: C31H43N5O
• 平均质量: 501.70602
• 单一同位素质量: 501.34676102
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCCC3)CCN(C2)Cc2cnccc2)CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)CC[C@H]1CN(CC[C@H]1N1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C31H43N5O/c37-31(36-22-20-33(21-23-36)16-7-11-27-8-2-1-3-9-27)13-12-29-26-34(25-28-10-6-15-32-24-28)19-14-30(29)35-17-4-5-18-35/h1-3,6-11,15,24,29-30H,4-5,12-14,16-23,25-26H2/b11-7+/t29-,30+/m0/s1
• InChIKey: BDONTAFBODSBNA-SSITZJICSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-(pyrrolidin-1-yl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-(pyrrolidin-1-yl)piperidin-3-yl]propan-1-one
• 别名: 1-[(2E)-3-phenyl-2-propen-1-yl]-4-{3-[(3S*,4R*)-1-(3-pyridinylmethyl)-4-(1-pyrrolidinyl)-3-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7322037
• LogD (pH = 7.4): 0.17361853
• Log P: 2.9997108
• 摩尔折射率: 153.3166 cm^3
• 极化性: 59.328953 Å^3
• 极化表面积: 42.92 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.2
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 9