6-methoxy-1-methyl-2-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 619747
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c1-22-19-14-18(26-2)4-3-17(19)13-20(22)21(25)24-7-5-16(6-8-24)15-23-9-11-27-12-10-23/h3-4,13-14,16H,5-12,15H2,1-2H3
• InChIKey: YZQLQEBSXIDEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-2-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 6-methoxy-1-methyl-2-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]indole
• 别名: 6-methoxy-1-methyl-2-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71501255
• LogD (pH = 7.4): 1.0293605
• Log P: 1.6249126
• 摩尔折射率: 106.5973 cm^3
• 极化性: 41.82354 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.35
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4