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

• ChemBase编号: 473124
• 分子式: C30H41ClN4O2
• 平均质量: 525.12514
• 单一同位素质量: 524.29180425
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CC[C@H]([C@H](C1)CCC(=O)N1CCN(CC1)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C30H41ClN4O2/c31-28-9-6-26(7-10-28)23-33-13-12-29(34-18-20-37-21-19-34)27(24-33)8-11-30(36)35-16-14-32(15-17-35)22-25-4-2-1-3-5-25/h1-7,9-10,27,29H,8,11-24H2/t27-,29+/m0/s1
• InChIKey: NXSQGCJZQSWSIT-LMSSTIIKSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-one
• 别名: 4-[(3S*,4R*)-3-[3-(4-benzyl-1-piperazinyl)-3-oxopropyl]-1-(4-chlorobenzyl)-4-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4792591
• LogD (pH = 7.4): 2.2855365
• Log P: 3.5872142
• 摩尔折射率: 151.4932 cm^3
• 极化性: 59.225143 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -1.65
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8