N,N-dimethyl-3-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)aniline

• ChemBase编号: 630862
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1cc(N(C)C)ccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)N(C)C)nc[nH]2
• InChI: InChI=1S/C22H31N5O/c1-4-11-27-12-8-19-20(24-16-23-19)22(27)9-13-26(14-10-22)21(28)17-6-5-7-18(15-17)25(2)3/h5-7,15-16H,4,8-14H2,1-3H3,(H,23,24)
• InChIKey: XUZIDCVPYHZZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)aniline
• IUPAC传统名: N,N-dimethyl-3-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)aniline
• 别名: N,N-dimethyl-3-[(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]aniline

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3335549
• LogD (pH = 7.4): 1.2209834
• Log P: 1.9322289
• 摩尔折射率: 114.4646 cm^3
• 极化性: 42.793182 Å^3
• 极化表面积: 55.47 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: 1.88
• LOG S: -3.59
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4