1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)cyclopropan-1-amine

• ChemBase编号: 744648
• 分子式: C20H27F3N4O
• 平均质量: 396.4497896
• 单一同位素质量: 396.21369616
• SMILES: N1(C(=O)C2(CC2)N)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(C1(N)CC1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H27F3N4O/c21-20(22,23)15-3-1-4-16(13-15)25-9-11-26(12-10-25)17-5-2-8-27(14-17)18(28)19(24)6-7-19/h1,3-4,13,17H,2,5-12,14,24H2
• InChIKey: WPJGFYPXROMPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)cyclopropan-1-amine
• IUPAC传统名: 1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidine-1-carbonyl)cyclopropan-1-amine
• 别名: 1-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)carbonyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0226045
• LogD (pH = 7.4): 1.1248211
• Log P: 2.286943
• 摩尔折射率: 102.6226 cm^3
• 极化性: 38.511616 Å^3
• 极化表面积: 52.81 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.88
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 4