N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 595471
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(C(=O)NCCN2c3c(CC2)cccc3)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C23H29N3O2/c1-18-6-8-20(9-7-18)28-23(11-13-24-14-12-23)22(27)25-15-17-26-16-10-19-4-2-3-5-21(19)26/h2-9,24H,10-17H2,1H3,(H,25,27)
• InChIKey: UKOZQVSQONBWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.314278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14922275
• LogD (pH = 7.4): 0.8687812
• Log P: 3.0452712
• 摩尔折射率: 112.3893 cm^3
• 极化性: 43.122593 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -5.03
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6