N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(1H-indol-3-yl)-N-methylpropanamide

• ChemBase编号: 570189
• 分子式: C26H31N3O
• 平均质量: 401.54384
• 单一同位素质量: 401.24671263
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)CCc2c[nH]c3c2cccc3)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H31N3O/c1-28(26(30)13-12-21-17-27-25-11-5-4-10-24(21)25)22-9-6-14-29(18-22)23-15-19-7-2-3-8-20(19)16-23/h2-5,7-8,10-11,17,22-23,27H,6,9,12-16,18H2,1H3
• InChIKey: QXGQIIHHFLDWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(1H-indol-3-yl)-N-methylpropanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(1H-indol-3-yl)-N-methylpropanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-(1H-indol-3-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2194666
• LogD (pH = 7.4): 2.8377469
• Log P: 4.391733
• 摩尔折射率: 122.2464 cm^3
• 极化性: 48.416985 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.46
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5