N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 849550
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(C(=O)NCC2CCN(Cc3oc(cc3)C)CC2)c2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C22H28N2O2/c1-16-6-8-19(26-16)15-24-12-10-17(11-13-24)14-23-22(25)21-9-7-18-4-2-3-5-20(18)21/h2-6,8,17,21H,7,9-15H2,1H3,(H,23,25)
• InChIKey: IEWDXAQWTGYSKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.37179
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.20005757
• LogD (pH = 7.4): 1.9476773
• Log P: 3.0920973
• 摩尔折射率: 104.3203 cm^3
• 极化性: 40.082184 Å^3
• 极化表面积: 45.48 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: 3.1
• LOG S: -4.42
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5