1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-one

• ChemBase编号: 563763
• 分子式: C29H41ClN4O3
• 平均质量: 529.11384
• 单一同位素质量: 528.28671887
• SMILES: N1(C(=O)CC[C@@H]2[C@@H](CCN(Cc3c(c(OC)ccc3)OC)C2)N(C)C)CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CC[C@H]([C@H](C1)CCC(=O)N1CCN(CC1)c1cccc(c1)Cl)N(C)C
• InChI: InChI=1S/C29H41ClN4O3/c1-31(2)26-13-14-32(21-23-7-5-10-27(36-3)29(23)37-4)20-22(26)11-12-28(35)34-17-15-33(16-18-34)25-9-6-8-24(30)19-25/h5-10,19,22,26H,11-18,20-21H2,1-4H3/t22-,26+/m0/s1
• InChIKey: YNZLCXZXTJXQIM-BKMJKUGQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-one
• 别名: (3S*,4R*)-3-{3-[4-(3-chlorophenyl)-1-piperazinyl]-3-oxopropyl}-1-(2,3-dimethoxybenzyl)-N,N-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.78806084
• LogD (pH = 7.4): 1.0211352
• Log P: 3.6570194
• 摩尔折射率: 151.231 cm^3
• 极化性: 58.387054 Å^3
• 极化表面积: 48.49 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: 2.35
• LOG S: -2.44
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 6