2-(4-methylpentyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]morpholine

• ChemBase编号: 689509
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(C2CCN(CC2)Cc2ncccc2)CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C21H35N3O/c1-18(2)6-5-8-21-17-24(14-15-25-21)20-9-12-23(13-10-20)16-19-7-3-4-11-22-19/h3-4,7,11,18,20-21H,5-6,8-10,12-17H2,1-2H3
• InChIKey: GKLTXNOHFDTKLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpentyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]morpholine
• IUPAC传统名: 2-(4-methylpentyl)-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]morpholine
• 别名: 2-(4-methylpentyl)-4-[1-(2-pyridinylmethyl)-4-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13723497
• LogD (pH = 7.4): 2.044018
• Log P: 3.1465702
• 摩尔折射率: 103.7416 cm^3
• 极化性: 41.20207 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -2.52
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6