N-[2-(dimethylamino)ethyl]-3-(1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)propanamide

• ChemBase编号: 762624
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: c12oc3c(c1cccc2CN1CCC(CCC(=O)NCCN(C)C)CC1)cccc3
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1cccc2c1oc1c2cccc1)C
• InChI: InChI=1S/C25H33N3O2/c1-27(2)17-14-26-24(29)11-10-19-12-15-28(16-13-19)18-20-6-5-8-22-21-7-3-4-9-23(21)30-25(20)22/h3-9,19H,10-18H2,1-2H3,(H,26,29)
• InChIKey: MPQDPJKNTVWMTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.12277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1065965
• LogD (pH = 7.4): -0.39026263
• Log P: 3.2343025
• 摩尔折射率: 122.0655 cm^3
• 极化性: 49.78588 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -3.43
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7