3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 412833
• 分子式: C29H39ClN4O2
• 平均质量: 511.09856
• 单一同位素质量: 510.27615419
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2c(Cl)cccc2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C29H39ClN4O2/c30-27-9-5-4-6-24(27)22-31-13-12-28(33-18-20-36-21-19-33)25(23-31)10-11-29(35)34-16-14-32(15-17-34)26-7-2-1-3-8-26/h1-9,25,28H,10-23H2/t25-,28+/m0/s1
• InChIKey: QBEHMHLYRSTYIR-LBNVMWSVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 4-{(3S*,4R*)-1-(2-chlorobenzyl)-3-[3-oxo-3-(4-phenyl-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): 0.31382984
• LogD (pH = 7.4): 2.633194
• Log P: 3.7538614
• 摩尔折射率: 147.3791 cm^3
• 极化性: 57.00135 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.19
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7