N-(3-methoxypropyl)-1-methyl-N-[(1-methyl-1H-indol-6-yl)methyl]piperidin-4-amine

• ChemBase编号: 313254
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: n1(c2c(cc1)ccc(c2)CN(C1CCN(CC1)C)CCCOC)C
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C20H31N3O/c1-21-11-8-19(9-12-21)23(10-4-14-24-3)16-17-5-6-18-7-13-22(2)20(18)15-17/h5-7,13,15,19H,4,8-12,14,16H2,1-3H3
• InChIKey: VTBLAJVGCPVLOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-N-[(1-methyl-1H-indol-6-yl)methyl]piperidin-4-amine
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-N-[(1-methylindol-6-yl)methyl]piperidin-4-amine
• 别名: N-(3-methoxypropyl)-1-methyl-N-[(1-methyl-1H-indol-6-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): -2.7740452
• LogD (pH = 7.4): -0.6626576
• Log P: 2.276871
• 摩尔折射率: 101.9439 cm^3
• 极化性: 40.633198 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