ethyl 1-[2-(3-chlorophenoxy)propanoyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase编号: 356126
• 分子式: C21H28ClNO4
• 平均质量: 393.90432
• 单一同位素质量: 393.17068606
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2CC2)CC1)C(Oc1cc(Cl)ccc1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C(Oc1cccc(c1)Cl)C)CC1CC1
• InChI: InChI=1S/C21H28ClNO4/c1-3-26-20(25)21(14-16-7-8-16)9-11-23(12-10-21)19(24)15(2)27-18-6-4-5-17(22)13-18/h4-6,13,15-16H,3,7-12,14H2,1-2H3
• InChIKey: ACBCLFHJFRFNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(3-chlorophenoxy)propanoyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(3-chlorophenoxy)propanoyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[2-(3-chlorophenoxy)propanoyl]-4-(cyclopropylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 17.292082
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9510338
• LogD (pH = 7.4): 3.9510338
• Log P: 3.9510338
• 摩尔折射率: 103.8691 cm^3
• 极化性: 41.04061 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.38
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6