1-(2,3-dihydro-1H-indol-1-yl)-2-[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 659727
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)CN(C2CCN(CC2)C)Cc2ccncc2)c2c(CC1)cccc2
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N1CCc2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C22H28N4O/c1-24-13-9-20(10-14-24)25(16-18-6-11-23-12-7-18)17-22(27)26-15-8-19-4-2-3-5-21(19)26/h2-7,11-12,20H,8-10,13-17H2,1H3
• InChIKey: VYGPAZLFBFKYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indol-1-yl)-2-[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-(2,3-dihydroindol-1-yl)-2-[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]ethanone
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-1-methyl-N-(4-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 17.52733
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1810906
• LogD (pH = 7.4): -0.19712813
• Log P: 1.540016
• 摩尔折射率: 108.6823 cm^3
• 极化性: 42.08089 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.07
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5