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

• ChemBase编号: 795588
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: c12oc3c(c1cccc2CN1CC(CCC(=O)N2CCOCC2)CCC1)cccc3
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C25H30N2O3/c28-24(27-13-15-29-16-14-27)11-10-19-5-4-12-26(17-19)18-20-6-3-8-22-21-7-1-2-9-23(21)30-25(20)22/h1-3,6-9,19H,4-5,10-18H2
• InChIKey: NQSIFZYFPSAYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-(1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-yl)propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-(1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-3-yl)propan-1-one
• 别名: 4-{3-[1-(dibenzo[b,d]furan-4-ylmethyl)-3-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12824953
• LogD (pH = 7.4): 0.9950971
• Log P: 3.2987874
• 摩尔折射率: 117.9406 cm^3
• 极化性: 48.176952 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.22
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5