N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 599307
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: O1c2c(CC[C@@H]1CNC(=O)CC1CCN(CC1)CC)cccc2
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H28N2O2/c1-2-21-11-9-15(10-12-21)13-19(22)20-14-17-8-7-16-5-3-4-6-18(16)23-17/h3-6,15,17H,2,7-14H2,1H3,(H,20,22)/t17-/m1/s1
• InChIKey: ILFXRRRMESBYNX-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.873892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8107107
• LogD (pH = 7.4): 0.75954455
• Log P: 2.4136968
• 摩尔折射率: 92.5456 cm^3
• 极化性: 36.14685 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.87
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5