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

• ChemBase编号: 503988
• 分子式: C18H23F3N2O
• 平均质量: 340.3832296
• 单一同位素质量: 340.17624803
• SMILES: C1(C(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O/c19-18(20,21)15-5-1-3-13(11-15)6-7-14-4-2-10-23(12-14)16(24)17(22)8-9-17/h1,3,5,11,14H,2,4,6-10,12,22H2
• InChIKey: KKHINCAFZICUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclopropan-1-amine
• IUPAC传统名: 1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclopropan-1-amine
• 别名: 1-[(3-{2-[3-(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: 32.804813 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