2-methyl-3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 465851
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c1-22-15-18-5-3-2-4-17(18)14-19(22)21(26)23-8-6-16(7-9-23)20(25)24-10-12-27-13-11-24/h2-5,16,19H,6-15H2,1H3
• InChIKey: HFFAFUPDVVINAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-{[4-(4-morpholinylcarbonyl)-1-piperidinyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9801455
• LogD (pH = 7.4): 0.54319113
• Log P: 0.7798999
• 摩尔折射率: 104.4278 cm^3
• 极化性: 40.400368 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.05
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2