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

• ChemBase编号: 476243
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: N(C(Cc1cc(OC)ccc1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)(Cc1ccncc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccncc1)C)C1CCN(CC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C30H37N3O3/c1-32(21-24-11-15-31-16-12-24)29(20-25-5-4-6-28(19-25)35-2)26-13-17-33(18-14-26)22-23-7-9-27(10-8-23)30(34)36-3/h4-12,15-16,19,26,29H,13-14,17-18,20-22H2,1-3H3
• InChIKey: FCUXGAJSXSDWQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.647003
• LogD (pH = 7.4): 1.0617057
• Log P: 4.827557
• 摩尔折射率: 144.8518 cm^3
• 极化性: 56.22947 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.53
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9