N-cyclopropyl-3-(1-{[1-(propan-2-yl)-1H-indol-3-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 407064
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: n1(cc(c2c1cccc2)CN1CC(CCC(=O)NC2CC2)CCC1)C(C)C
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C23H33N3O/c1-17(2)26-16-19(21-7-3-4-8-22(21)26)15-25-13-5-6-18(14-25)9-12-23(27)24-20-10-11-20/h3-4,7-8,16-18,20H,5-6,9-15H2,1-2H3,(H,24,27)
• InChIKey: SXWZLUVMENLASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{[1-(propan-2-yl)-1H-indol-3-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[(1-isopropylindol-3-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[(1-isopropyl-1H-indol-3-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.954636
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3326533
• LogD (pH = 7.4): 1.7225968
• Log P: 3.6769962
• 摩尔折射率: 111.1624 cm^3
• 极化性: 44.398937 Å^3
• 极化表面积: 37.27 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.2
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 6