N-[1-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]pyridin-2-amine

• ChemBase编号: 745266
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(C1Cc2c(OC1)cc(cc2)OC)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-26-18-6-5-15-12-16(14-27-19(15)13-18)21(25)24-10-7-17(8-11-24)23-20-4-2-3-9-22-20/h2-6,9,13,16-17H,7-8,10-12,14H2,1H3,(H,22,23)
• InChIKey: GYDUGIYIPFURPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]pyridin-2-amine
• IUPAC传统名: N-[1-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]pyridin-2-amine
• 别名: N-{1-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]piperidin-4-yl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8321024
• LogD (pH = 7.4): 1.7583941
• Log P: 1.8208677
• 摩尔折射率: 104.4679 cm^3
• 极化性: 39.684635 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4