N-(3-methoxypropyl)-1-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-amine

• ChemBase编号: 725584
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: c1(n(c2c(c1)cccc2)C)CN(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H31N3O/c1-21-12-9-18(10-13-21)23(11-6-14-24-3)16-19-15-17-7-4-5-8-20(17)22(19)2/h4-5,7-8,15,18H,6,9-14,16H2,1-3H3
• InChIKey: SELLGACXXMNENU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-amine
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-N-[(1-methylindol-2-yl)methyl]piperidin-4-amine
• 别名: N-(3-methoxypropyl)-1-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8645685
• LogD (pH = 7.4): -0.5284482
• Log P: 2.1968722
• 摩尔折射率: 101.8214 cm^3
• 极化性: 40.634506 Å^3
• 极化表面积: 20.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.26
• 极化表面积: 20.64 Å^2
• 可自由旋转的化学键: 7