3-[4-(3-methyl-3-phenylpiperidin-1-yl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 460394
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C(=O)(N1CCC(N2CC(c3ccccc3)(CCC2)C)CC1)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)N1CCC(CC1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-23(20-8-3-2-4-9-20)12-6-14-26(18-23)21-10-15-25(16-11-21)22(27)19-7-5-13-24-17-19/h2-5,7-9,13,17,21H,6,10-12,14-16,18H2,1H3
• InChIKey: OPHAYZHTMFWLTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methyl-3-phenylpiperidin-1-yl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 3-[4-(3-methyl-3-phenylpiperidin-1-yl)piperidine-1-carbonyl]pyridine
• 别名: 3-methyl-3-phenyl-1'-(pyridin-3-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.56393325
• LogD (pH = 7.4): 0.7765152
• Log P: 2.8075156
• 摩尔折射率: 109.3307 cm^3
• 极化性: 42.11991 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.63
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3