1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclopropan-1-amine

• ChemBase编号: 836198
• 分子式: C18H23F3N2O
• 平均质量: 340.3832296
• 单一同位素质量: 340.17624803
• SMILES: C1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O/c19-18(20,21)15-6-2-1-5-14(15)8-7-13-4-3-11-23(12-13)16(24)17(22)9-10-17/h1-2,5-6,13H,3-4,7-12,22H2
• InChIKey: NYFDDWUIJNPRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclopropan-1-amine
• IUPAC传统名: 1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclopropan-1-amine
• 别名: 1-[(3-{2-[2-(trifluoromethyl)phenyl]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): 0.72230816
• LogD (pH = 7.4): 2.3823757
• Log P: 3.3027744
• 摩尔折射率: 86.7543 cm^3
• 极化性: 32.805603 Å^3
• 极化表面积: 46.33 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: 1
• Log P: 2.87
• LOG S: -4.13
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5