N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methoxy-1,2-dimethyl-1H-indole-3-carboxamide

• ChemBase编号: 567641
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C20H29N3O3/c1-14-19(17-12-16(26-3)7-8-18(17)22(14)2)20(25)21-9-11-23-10-5-4-6-15(23)13-24/h7-8,12,15,24H,4-6,9-11,13H2,1-3H3,(H,21,25)
• InChIKey: PUXILPJFDAPQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methoxy-1,2-dimethyl-1H-indole-3-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methoxy-1,2-dimethylindole-3-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methoxy-1,2-dimethyl-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.994207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0459073
• LogD (pH = 7.4): 0.7269584
• Log P: 1.650566
• 摩尔折射率: 103.7528 cm^3
• 极化性: 40.559067 Å^3
• 极化表面积: 66.73 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.63
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6