1-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}cyclopropan-1-amine

• ChemBase编号: 326796
• 分子式: C17H22F2N2O
• 平均质量: 308.3661864
• 单一同位素质量: 308.17001977
• SMILES: C1(C(=O)N2CC(CCc3c(cc(cc3)F)F)CCC2)(CC1)N
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)C1(N)CC1
• InChI: InChI=1S/C17H22F2N2O/c18-14-6-5-13(15(19)10-14)4-3-12-2-1-9-21(11-12)16(22)17(20)7-8-17/h5-6,10,12H,1-4,7-9,11,20H2
• InChIKey: NTEMZQVZJQLQHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}cyclopropan-1-amine
• IUPAC传统名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}cyclopropan-1-amine
• 别名: 1-({3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.12986356
• LogD (pH = 7.4): 1.789931
• Log P: 2.7103298
• 摩尔折射率: 81.2134 cm^3
• 极化性: 31.142546 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.53
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4