N-[(1-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 617674
• 分子式: C24H24N2O2S
• 平均质量: 404.52456
• 单一同位素质量: 404.15584902
• SMILES: s1c2c(c3c1cccc3)cccc2CN1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C24H24N2O2S/c27-24(21-10-5-13-28-21)25-14-17-6-4-12-26(15-17)16-18-7-3-9-20-19-8-1-2-11-22(19)29-23(18)20/h1-3,5,7-11,13,17H,4,6,12,14-16H2,(H,25,27)
• InChIKey: YDFYGRYHQSNITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-yl)methyl]furan-2-carboxamide
• 别名: N-{[1-(dibenzo[b,d]thien-4-ylmethyl)-3-piperidinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.02578
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9543451
• LogD (pH = 7.4): 2.2591016
• Log P: 4.3328533
• 摩尔折射率: 116.7813 cm^3
• 极化性: 47.03227 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: 4.92
• LOG S: -5.5
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5