1,2-dimethyl-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-indol-5-ol

• ChemBase编号: 314037
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(c1c2cc(O)ccc2n(c1C)C)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c1-15-20(18-13-17(25)3-4-19(18)22(15)2)21(26)24-7-5-16(6-8-24)14-23-9-11-27-12-10-23/h3-4,13,16,25H,5-12,14H2,1-2H3
• InChIKey: JZOSXIWFZAKPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-indol-5-ol
• IUPAC传统名: 1,2-dimethyl-3-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]indol-5-ol
• 别名: 1,2-dimethyl-3-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.509652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58101666
• LogD (pH = 7.4): 1.1600093
• Log P: 1.6094371
• 摩尔折射率: 107.3872 cm^3
• 极化性: 41.672085 Å^3
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.93
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 3