3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 546397
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(C(=O)CCN2CCN(CC3CCN(CC3)C)CC2)c2c(CCC1)cccc2
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)CCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C23H36N4O/c1-24-12-8-20(9-13-24)19-26-17-15-25(16-18-26)14-10-23(28)27-11-4-6-21-5-2-3-7-22(21)27/h2-3,5,7,20H,4,6,8-19H2,1H3
• InChIKey: LEWYWWDWRMOGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-(3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}propanoyl)-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 19.844957
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.31015
• LogD (pH = 7.4): -1.268375
• Log P: 2.0225172
• 摩尔折射率: 116.3951 cm^3
• 极化性: 45.240963 Å^3
• 极化表面积: 30.03 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.77
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5