N-{[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 631014
• 分子式: C26H28N2O2
• 平均质量: 400.51272
• 单一同位素质量: 400.21507815
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC1CN(Cc2cc3c(OCC3)cc2)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C26H28N2O2/c29-26(24-9-3-7-21-6-1-2-8-23(21)24)27-16-20-5-4-13-28(18-20)17-19-10-11-25-22(15-19)12-14-30-25/h1-3,6-11,15,20H,4-5,12-14,16-18H2,(H,27,29)
• InChIKey: IREOIFBXDWDDOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-{[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]methyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2518569
• LogD (pH = 7.4): 2.9924397
• Log P: 4.172693
• 摩尔折射率: 121.039 cm^3
• 极化性: 47.555122 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: 4.55
• LOG S: -5.27
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5