4-(1-{1-[2-(pyridin-2-yl)ethyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 821182
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ncccc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C22H34N4O2/c27-22(25-14-16-28-17-15-25)19-4-3-10-26(18-19)21-7-12-24(13-8-21)11-6-20-5-1-2-9-23-20/h1-2,5,9,19,21H,3-4,6-8,10-18H2
• InChIKey: RRKJBMHFZYHYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[2-(pyridin-2-yl)ethyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[2-(pyridin-2-yl)ethyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• 别名: 3-(morpholin-4-ylcarbonyl)-1'-(2-pyridin-2-ylethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.283652
• LogD (pH = 7.4): -2.0884862
• Log P: 0.6931881
• 摩尔折射率: 110.9901 cm^3
• 极化性: 43.426636 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.89
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5