1-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 618607
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(ccc3)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H35N3O/c1-19-6-4-7-20(16-19)17-24-14-9-22(10-15-24)26-13-5-8-21(18-26)23(27)25-11-2-3-12-25/h4,6-7,16,21-22H,2-3,5,8-15,17-18H2,1H3
• InChIKey: LMCLTQHVBWKKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(3-methylbenzyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.525552
• LogD (pH = 7.4): -0.19468796
• Log P: 2.7300951
• 摩尔折射率: 112.4775 cm^3
• 极化性: 43.650906 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.29
• LOG S: -4.7
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4