1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl}-2-phenoxyethan-1-one

• ChemBase编号: 381830
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: N1(C(=O)COc2ccccc2)CCC(C(N(Cc2ncccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C29H35N3O3/c1-31(21-25-10-6-7-16-30-25)28(20-23-9-8-13-27(19-23)34-2)24-14-17-32(18-15-24)29(33)22-35-26-11-4-3-5-12-26/h3-13,16,19,24,28H,14-15,17-18,20-22H2,1-2H3
• InChIKey: FRKUEJKDASOMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl}-2-phenoxyethan-1-one
• IUPAC传统名: 1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl}-2-phenoxyethanone
• 别名: 2-(3-methoxyphenyl)-N-methyl-1-[1-(phenoxyacetyl)-4-piperidinyl]-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.586504
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.94768703
• LogD (pH = 7.4): 2.6708512
• Log P: 3.924877
• 摩尔折射率: 137.925 cm^3
• 极化性: 54.00697 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -2.86
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9