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

• ChemBase编号: 497584
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CCC(NCC2Cc3c(OC2)cc(cc3)OC)CC1)c1ccncc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-3-2-18-12-16(15-28-21(18)13-20)14-24-19-6-10-25(11-7-19)22(26)17-4-8-23-9-5-17/h2-5,8-9,13,16,19,24H,6-7,10-12,14-15H2,1H3
• InChIKey: UGBXPHRWSHWKBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8976289
• LogD (pH = 7.4): -1.2536576
• Log P: 1.3281125
• 摩尔折射率: 107.8645 cm^3
• 极化性: 41.617634 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.97
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5