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

• ChemBase编号: 744789
• 分子式: C25H30N2OS
• 平均质量: 406.5835
• 单一同位素质量: 406.20788459
• SMILES: s1c2c(c3c1cccc3)cccc2CN1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C25H30N2OS/c28-24(27-14-3-4-15-27)11-10-19-12-16-26(17-13-19)18-20-6-5-8-22-21-7-1-2-9-23(21)29-25(20)22/h1-2,5-9,19H,3-4,10-18H2
• InChIKey: AWTYVWWDJIRFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-3-(1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)propan-1-one
• IUPAC传统名: 1-(pyrrolidin-1-yl)-3-(1-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)propan-1-one
• 别名: 1-(dibenzo[b,d]thien-4-ylmethyl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1843548
• LogD (pH = 7.4): 2.1397383
• Log P: 4.638738
• 摩尔折射率: 120.8897 cm^3
• 极化性: 49.316586 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.93
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5