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

• ChemBase编号: 392927
• 分子式: C32H43ClN4O2
• 平均质量: 551.16242
• 单一同位素质量: 550.30745432
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ccc(Cl)cc2)CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC[C@H]([C@H](C1)CCC(=O)N1CCN(CC1)C/C=C/c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C32H43ClN4O2/c33-30-11-8-28(9-12-30)25-35-16-14-31(36-21-23-39-24-22-36)29(26-35)10-13-32(38)37-19-17-34(18-20-37)15-4-7-27-5-2-1-3-6-27/h1-9,11-12,29,31H,10,13-26H2/b7-4+/t29-,31+/m0/s1
• InChIKey: LEPSXOMUIMTLSU-RYYRLZRFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)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)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propan-1-one
• 别名: 4-[(3S*,4R*)-1-(4-chlorobenzyl)-3-(3-oxo-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propyl)-4-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3630907
• LogD (pH = 7.4): 3.0141513
• Log P: 4.1971297
• 摩尔折射率: 161.8118 cm^3
• 极化性: 62.749344 Å^3
• 极化表面积: 39.26 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: 4.47
• LOG S: -2.68
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 9