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

• ChemBase编号: 387239
• 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(OCC4CN(CCC4)C)ccc3)cccc2c(c([nH]1)C)C
• Canonical SMILES: CN1CCCC(C1)COc1cccc(c1)CN(C(=O)c1cccc2c1[nH]c(c2C)C)C1CC1
• InChI: InChI=1S/C28H35N3O2/c1-19-20(2)29-27-25(19)10-5-11-26(27)28(32)31(23-12-13-23)17-21-7-4-9-24(15-21)33-18-22-8-6-14-30(3)16-22/h4-5,7,9-11,15,22-23,29H,6,8,12-14,16-18H2,1-3H3
• InChIKey: STAGANWJHWGPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,3-dimethyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)-1H-indole-7-carboxamide
• IUPAC传统名: N-cyclopropyl-2,3-dimethyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)-1H-indole-7-carboxamide
• 别名: N-cyclopropyl-2,3-dimethyl-N-{3-[(1-methyl-3-piperidinyl)methoxy]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): 1.4498448
• LogD (pH = 7.4): 3.049158
• Log P: 4.644313
• 摩尔折射率: 134.6645 cm^3
• 极化性: 52.526623 Å^3
• 极化表面积: 48.57 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: 5.0
• LOG S: -6.6
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7