1-ethyl-4-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}piperidine

• ChemBase编号: 328154
• 分子式: C21H31FN2O
• 平均质量: 346.4820432
• 单一同位素质量: 346.24204184
• SMILES: N1(C(=O)C2CCN(CC2)CC)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: CCN1CCC(CC1)C(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H31FN2O/c1-2-23-13-10-19(11-14-23)21(25)24-12-4-6-18(16-24)9-8-17-5-3-7-20(22)15-17/h3,5,7,15,18-19H,2,4,6,8-14,16H2,1H3
• InChIKey: MYNBUZHCXBBVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}piperidine
• IUPAC传统名: 1-ethyl-4-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}piperidine
• 别名: 1-[(1-ethyl-4-piperidinyl)carbonyl]-3-[2-(3-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4144184
• LogD (pH = 7.4): 1.9818821
• Log P: 3.6414797
• 摩尔折射率: 100.8612 cm^3
• 极化性: 38.80105 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.75
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4