N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 422858
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)C1COc2c(C1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-24-12-8-20(9-13-24)25(15-17-6-10-23-11-7-17)22(26)19-14-18-4-2-3-5-21(18)27-16-19/h2-7,10-11,19-20H,8-9,12-16H2,1H3
• InChIKey: VILPSJMPJVKRJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0937653
• LogD (pH = 7.4): 0.7653618
• Log P: 1.8527
• 摩尔折射率: 106.0401 cm^3
• 极化性: 41.23196 Å^3

Provided by Chembridge

• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.37