N-cyclopropyl-2,3-dimethyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1H-indole-5-carboxamide

• ChemBase编号: 379624
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1)c1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C28H35N3O2/c1-20-21(2)29-27-12-9-23(18-26(20)27)28(32)31(24-10-11-24)19-22-7-6-8-25(17-22)33-16-15-30-13-4-3-5-14-30/h6-9,12,17-18,24,29H,3-5,10-11,13-16,19H2,1-2H3
• InChIKey: DXVAJHBGTBQPHF-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-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2,3-dimethyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1H-indole-5-carboxamide
• 别名: N-cyclopropyl-2,3-dimethyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 17.12271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8663458
• LogD (pH = 7.4): 3.5235207
• Log P: 4.98436
• 摩尔折射率: 134.6553 cm^3
• 极化性: 52.5223 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: -6.21
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8