1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine

• ChemBase编号: 657907
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C21H27N3O3/c1-15-11-22-24(12-15)13-16-6-8-23(9-7-16)21(25)18-10-17-4-3-5-19(26-2)20(17)27-14-18/h3-5,11-12,16,18H,6-10,13-14H2,1-2H3
• InChIKey: XXWACIUNZRAZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(4-methylpyrazol-1-yl)methyl]piperidine
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.373063
• LogD (pH = 7.4): 2.3731852
• Log P: 2.3731866
• 摩尔折射率: 114.8801 cm^3
• 极化性: 39.781464 Å^3
• 极化表面积: 56.59 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: 2.71
• LOG S: -4.21
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4