3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3-benzyl-1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 639961
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N1CCC(CC1)N)Cc1ccccc1
• Canonical SMILES: NC1CCN(CC1)C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C23H27N3O2/c1-25-20-10-6-5-9-19(20)23(22(25)28,15-17-7-3-2-4-8-17)16-21(27)26-13-11-18(24)12-14-26/h2-10,18H,11-16,24H2,1H3
• InChIKey: XMQNUWGEUSYLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3-benzyl-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3-benzyl-1-methylindol-2-one
• 别名: 3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-3-benzyl-1-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4284232
• LogD (pH = 7.4): -0.85948944
• Log P: 1.5894036
• 摩尔折射率: 109.7361 cm^3
• 极化性: 42.652554 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.22
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4