3-{methyl[(3-methyl-1H-indol-2-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 407654
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1([nH]c2c(c1C)cccc2)CN(CCC(=O)N1CC(CCC1)C)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCN(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C20H29N3O/c1-15-7-6-11-23(13-15)20(24)10-12-22(3)14-19-16(2)17-8-4-5-9-18(17)21-19/h4-5,8-9,15,21H,6-7,10-14H2,1-3H3
• InChIKey: COEUAWMBKSGHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[(3-methyl-1H-indol-2-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{methyl[(3-methyl-1H-indol-2-yl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-3-(3-methylpiperidin-1-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• Acid pKa: 16.766932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.06685493
• LogD (pH = 7.4): 1.6100688
• Log P: 3.0175717
• 摩尔折射率: 99.6191 cm^3
• 极化性: 39.60348 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.72
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5