N-cyclohexyl-N-ethyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 689318
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(C1CCCCC1)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C1CCCCC1
• InChI: InChI=1S/C25H40N4O/c1-2-29(24-10-4-3-5-11-24)25(30)22-9-7-15-28(20-22)23-12-16-27(17-13-23)19-21-8-6-14-26-18-21/h6,8,14,18,22-24H,2-5,7,9-13,15-17,19-20H2,1H3
• InChIKey: LZAGTCHOUVZYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-ethyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-ethyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclohexyl-N-ethyl-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8542801
• LogD (pH = 7.4): 0.13168089
• Log P: 2.7492824
• 摩尔折射率: 123.5012 cm^3
• 极化性: 48.346775 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.49
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6