ethyl 4-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 539193
• 分子式: C21H30ClN3O2
• 平均质量: 391.9348
• 单一同位素质量: 391.2026549
• SMILES: N1(C(=O)OCC)CCN(C2CN(C/C(=C/c3ccccc3)/Cl)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C21H30ClN3O2/c1-2-27-21(26)25-13-11-24(12-14-25)20-9-6-10-23(17-20)16-19(22)15-18-7-4-3-5-8-18/h3-5,7-8,15,20H,2,6,9-14,16-17H2,1H3/b19-15-
• InChIKey: XOPRKMKSRFMXRB-CYVLTUHYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.168557
• LogD (pH = 7.4): 2.8604887
• Log P: 3.2956433
• 摩尔折射率: 111.5593 cm^3
• 极化性: 43.105045 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.66
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4