ethyl 4-[1-(3-chlorobenzoyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 530969
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1(C(=O)c2cc(Cl)ccc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN3O3/c1-2-26-19(25)22-11-9-21(10-12-22)17-7-4-8-23(14-17)18(24)15-5-3-6-16(20)13-15/h3,5-6,13,17H,2,4,7-12,14H2,1H3
• InChIKey: RSJKHGFHEDZBCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(3-chlorobenzoyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(3-chlorobenzoyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(3-chlorobenzoyl)-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): 1.3376014
• LogD (pH = 7.4): 2.3540492
• Log P: 2.409605
• 摩尔折射率: 101.6584 cm^3
• 极化性: 39.13351 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.03
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2