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

• ChemBase编号: 620764
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: N1(C(=O)C2(CC2)N)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)C1(N)CC1
• InChI: InChI=1S/C19H27ClN4O/c20-15-3-1-4-16(13-15)22-9-11-23(12-10-22)17-5-2-8-24(14-17)18(25)19(21)6-7-19/h1,3-4,13,17H,2,5-12,14,21H2
• InChIKey: IQTRMCKIZGNTAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• IUPAC传统名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• 别名: 1-({3-[4-(3-chlorophenyl)-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): -2.2959545
• LogD (pH = 7.4): 0.8512201
• Log P: 2.0131392
• 摩尔折射率: 101.4537 cm^3
• 极化性: 39.349186 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.33
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3