[1-(1-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase编号: 609581
• 分子式: C24H30N2OS
• 平均质量: 394.5728
• 单一同位素质量: 394.20788459
• SMILES: s1c2c(c3c1cccc3)cccc2CN1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C24H30N2OS/c27-17-18-10-13-26(14-11-18)20-6-4-12-25(16-20)15-19-5-3-8-22-21-7-1-2-9-23(21)28-24(19)22/h1-3,5,7-9,18,20,27H,4,6,10-17H2
• InChIKey: KUMMQKNFYDGUKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.00854438
• LogD (pH = 7.4): 1.5280046
• Log P: 4.14912
• 摩尔折射率: 117.9477 cm^3
• 极化性: 48.432014 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -3.81
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4