N,N-dimethyl-6-phenyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 564947
• 分子式: C28H32N4O
• 平均质量: 440.57988
• 单一同位素质量: 440.25761166
• SMILES: c1(c(nc(cc1)c1ccccc1)N(C)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc(nc1N(C)C)c1ccccc1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H32N4O/c1-30(2)27-25(14-15-26(29-27)22-9-4-3-5-10-22)28(33)32-18-16-31(17-19-32)24-13-12-21-8-6-7-11-23(21)20-24/h3-11,14-15,24H,12-13,16-20H2,1-2H3
• InChIKey: QNBWLBFYHBETCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-phenyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-6-phenyl-3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-amine
• 别名: N,N-dimethyl-6-phenyl-3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1121373
• LogD (pH = 7.4): 4.806896
• Log P: 5.193621
• 摩尔折射率: 135.2777 cm^3
• 极化性: 52.336708 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.76
• LOG S: -5.61
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3