1-methyl-4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 349247
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C(=O)(c1c2ccn(c2ccc1)C)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1cccc2c1ccn2C)C
• InChI: InChI=1S/C22H32N4O/c1-17(25-15-13-23(2)14-16-25)18-7-11-26(12-8-18)22(27)20-5-4-6-21-19(20)9-10-24(21)3/h4-6,9-10,17-18H,7-8,11-16H2,1-3H3
• InChIKey: KBUCLNGMTQLFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 1-methyl-4-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}indole
• 别名: 1-methyl-4-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.98985213
• LogD (pH = 7.4): 0.4245692
• Log P: 2.3447778
• 摩尔折射率: 111.651 cm^3
• 极化性: 43.858387 Å^3
• 极化表面积: 31.72 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: 0
• Log P: 1.04
• LOG S: -2.77
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 3