3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 560296
• 分子式: C32H47N5O2
• 平均质量: 533.74788
• 单一同位素质量: 533.37297577
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)N2CCN(CCC2)C)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCCN(CC1)C)Cc1ccccc1
• InChI: InChI=1S/C32H47N5O2/c1-33-16-8-17-37(20-19-33)32(38)14-13-28-26-34(25-27-9-4-3-5-10-27)18-15-29(28)35-21-23-36(24-22-35)30-11-6-7-12-31(30)39-2/h3-7,9-12,28-29H,8,13-26H2,1-2H3/t28-,29+/m0/s1
• InChIKey: FVSXBXMDLDFVMO-URLMMPGGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• 别名: 1-(3-{(3S*,4R*)-1-benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoyl)-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.8881218
• LogD (pH = 7.4): 0.45243564
• Log P: 3.1177251
• 摩尔折射率: 160.8785 cm^3
• 极化性: 62.192963 Å^3
• 极化表面积: 42.5 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: 2.25
• LOG S: -2.21
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 7