N-[(8-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide

• ChemBase编号: 479443
• 分子式: C27H37N3O2S
• 平均质量: 467.66658
• 单一同位素质量: 467.26064844
• SMILES: c1(cc(sc1)CN1CCC2(OC(CNC(=O)c3ccccc3)CC2)CC1)CN1CCCCC1
• Canonical SMILES: O=C(c1ccccc1)NCC1CCC2(O1)CCN(CC2)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C27H37N3O2S/c31-26(23-7-3-1-4-8-23)28-18-24-9-10-27(32-24)11-15-30(16-12-27)20-25-17-22(21-33-25)19-29-13-5-2-6-14-29/h1,3-4,7-8,17,21,24H,2,5-6,9-16,18-20H2,(H,28,31)
• InChIKey: JITGJNXTOBXEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide
• IUPAC传统名: N-[(8-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide
• 别名: N-[(8-{[4-(1-piperidinylmethyl)-2-thienyl]methyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.973202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8853709
• LogD (pH = 7.4): 1.4494059
• Log P: 3.8458433
• 摩尔折射率: 135.8157 cm^3
• 极化性: 52.424564 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.77
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7