1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropan-1-amine

• ChemBase编号: 363194
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)C2(CC2)N)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(C1(N)CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H30N4O/c1-16-5-2-3-7-18(16)23-13-11-22(12-14-23)17-6-4-10-24(15-17)19(25)20(21)8-9-20/h2-3,5,7,17H,4,6,8-15,21H2,1H3
• InChIKey: RDTZDNXXPPDJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• IUPAC传统名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• 别名: 1-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)cyclopropanamine

理论计算性质

Provided by Chembridge

• LOG S: -2.76
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.24

JChem

• 摩尔折射率: 101.6901 cm^3
• 极化性: 39.252556 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4715295
• LogD (pH = 7.4): 0.7207224
• Log P: 1.9225159