3-{1-[(1-ethyl-1H-indol-3-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 377280
• 分子式: C26H40N4O
• 平均质量: 424.622
• 单一同位素质量: 424.32021192
• SMILES: c1(cn(c2c1cccc2)CC)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CCn1cc(c2c1cccc2)CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C26H40N4O/c1-4-30-20-22(24-9-5-6-10-25(24)30)19-29-15-7-8-21(18-29)11-12-26(31)28(3)23-13-16-27(2)17-14-23/h5-6,9-10,20-21,23H,4,7-8,11-19H2,1-3H3
• InChIKey: JLXNDINUQOSVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethyl-1H-indol-3-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(1-ethylindol-3-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[(1-ethyl-1H-indol-3-yl)methyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2370265
• LogD (pH = 7.4): -0.14614166
• Log P: 3.0453389
• 摩尔折射率: 129.8802 cm^3
• 极化性: 51.458435 Å^3
• 极化表面积: 31.72 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.58
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 6