4-[4-(piperidin-1-ylmethyl)benzoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 536857
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C21H31N3O3/c25-20(24-11-13-27-21(16-24)15-22-8-12-26-17-21)19-6-4-18(5-7-19)14-23-9-2-1-3-10-23/h4-7,22H,1-3,8-17H2
• InChIKey: NRJAHTJEELNRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(piperidin-1-ylmethyl)benzoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-[4-(piperidin-1-ylmethyl)benzoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-[4-(piperidin-1-ylmethyl)benzoyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.951352
• LogD (pH = 7.4): -1.84149
• Log P: 1.2451326
• 摩尔折射率: 106.0477 cm^3
• 极化性: 41.18962 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.37
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3