N-cyclopropyl-2,3-dimethyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1H-indole-7-carboxamide

• ChemBase编号: 471142
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: c12c(C(=O)N(C3CC3)Cc3cc(OCCN4CCCCC4)ccc3)cccc2c(c([nH]1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C28H35N3O2/c1-20-21(2)29-27-25(20)10-7-11-26(27)28(32)31(23-12-13-23)19-22-8-6-9-24(18-22)33-17-16-30-14-4-3-5-15-30/h6-11,18,23,29H,3-5,12-17,19H2,1-2H3
• InChIKey: LRWCRERLCMYITK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,3-dimethyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1H-indole-7-carboxamide
• IUPAC传统名: N-cyclopropyl-2,3-dimethyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1H-indole-7-carboxamide
• 别名: N-cyclopropyl-2,3-dimethyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.078712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8663459
• LogD (pH = 7.4): 3.5235207
• Log P: 4.98436
• 摩尔折射率: 134.6553 cm^3
• 极化性: 52.526577 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.66
• LOG S: -6.44
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8