1-ethyl-4-[3-(piperidin-1-ylmethyl)piperidin-1-yl]piperidine

• ChemBase编号: 608230
• 分子式: C18H35N3
• 平均质量: 293.4906
• 单一同位素质量: 293.28309814
• SMILES: N1(C2CCN(CC2)CC)CC(CN2CCCCC2)CCC1
• Canonical SMILES: CCN1CCC(CC1)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C18H35N3/c1-2-19-13-8-18(9-14-19)21-12-6-7-17(16-21)15-20-10-4-3-5-11-20/h17-18H,2-16H2,1H3
• InChIKey: LBGIJMJUEKQTTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -6.0338335
• LogD (pH = 7.4): -2.759365
• Log P: 1.9531133
• 摩尔折射率: 92.5001 cm^3
• 极化性: 36.316013 Å^3
• 极化表面积: 9.72 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: 2.56
• LOG S: -2.52
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4