4-methyl-2-(2-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}propyl)pyridine

• ChemBase编号: 689040
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: C(=O)(c1c(OC2CCN(C(Cc3nccc(c3)C)C)CC2)cccc1)N1CCCCC1
• Canonical SMILES: Cc1ccnc(c1)CC(N1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C26H35N3O2/c1-20-10-13-27-22(18-20)19-21(2)28-16-11-23(12-17-28)31-25-9-5-4-8-24(25)26(30)29-14-6-3-7-15-29/h4-5,8-10,13,18,21,23H,3,6-7,11-12,14-17,19H2,1-2H3
• InChIKey: MOVNOGBYUIQVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(2-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}propyl)pyridine
• IUPAC传统名: 4-methyl-2-(2-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}propyl)pyridine
• 别名: 4-methyl-2-(2-{4-[2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}propyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8796771
• LogD (pH = 7.4): 2.6627889
• Log P: 3.746021
• 摩尔折射率: 125.079 cm^3
• 极化性: 48.234783 Å^3
• 极化表面积: 45.67 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: 3.49
• LOG S: -4.73
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6