3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 528405
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(oc2c(c1)cccc2)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C24H35N3O2/c1-25-14-11-21(12-15-25)26(2)24(28)10-9-19-6-5-13-27(17-19)18-22-16-20-7-3-4-8-23(20)29-22/h3-4,7-8,16,19,21H,5-6,9-15,17-18H2,1-2H3
• InChIKey: CKKHGXXHDNWUIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(1-benzofuran-2-ylmethyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.6589792
• LogD (pH = 7.4): -0.30928588
• Log P: 2.4452174
• 摩尔折射率: 117.867 cm^3
• 极化性: 46.99987 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.26
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6