[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 515823
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: C(=O)(C1CN(CCC1)C)N1CCC(C(N(Cc2ncccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)C1CCCN(C1)C
• InChI: InChI=1S/C28H40N4O2/c1-30-15-7-9-24(20-30)28(33)32-16-12-23(13-17-32)27(19-22-8-6-11-26(18-22)34-3)31(2)21-25-10-4-5-14-29-25/h4-6,8,10-11,14,18,23-24,27H,7,9,12-13,15-17,19-21H2,1-3H3
• InChIKey: WXUHSADRCYAFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-2-ylmethyl)amine
• 别名: (2-(3-methoxyphenyl)-1-{1-[(1-methyl-3-piperidinyl)carbonyl]-4-piperidinyl}ethyl)methyl(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1566267
• LogD (pH = 7.4): 0.13092275
• Log P: 3.0505066
• 摩尔折射率: 137.5352 cm^3
• 极化性: 53.74383 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.26
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7