3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 337129
• 分子式: C26H40N4O
• 平均质量: 424.622
• 单一同位素质量: 424.32021192
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1[nH]c2c(c1C)cccc2C)C
• InChI: InChI=1S/C26H40N4O/c1-19-7-5-9-23-20(2)24(27-26(19)23)18-30-14-6-8-21(17-30)10-11-25(31)29(4)22-12-15-28(3)16-13-22/h5,7,9,21-22,27H,6,8,10-18H2,1-4H3
• InChIKey: ZKLGSBKHDVEKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 17.091955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6706226
• LogD (pH = 7.4): 0.696807
• Log P: 3.4116986
• 摩尔折射率: 130.1948 cm^3
• 极化性: 51.38213 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.23
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 6