methyl(2-phenyl-1-{1-[4-(propan-2-yloxy)benzoyl]piperidin-4-yl}ethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 378487
• 分子式: C30H37N3O2
• 平均质量: 471.63368
• 单一同位素质量: 471.28857744
• SMILES: C(=O)(N1CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCC(CC1)C(N(Cc1cccnc1)C)Cc1ccccc1)C
• InChI: InChI=1S/C30H37N3O2/c1-23(2)35-28-13-11-27(12-14-28)30(34)33-18-15-26(16-19-33)29(20-24-8-5-4-6-9-24)32(3)22-25-10-7-17-31-21-25/h4-14,17,21,23,26,29H,15-16,18-20,22H2,1-3H3
• InChIKey: VCWRAVCVBMIYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenyl-1-{1-[4-(propan-2-yloxy)benzoyl]piperidin-4-yl}ethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {1-[1-(4-isopropoxybenzoyl)piperidin-4-yl]-2-phenylethyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(4-isopropoxybenzoyl)-4-piperidinyl]-N-methyl-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5645931
• LogD (pH = 7.4): 2.8398998
• Log P: 4.954059
• 摩尔折射率: 142.323 cm^3
• 极化性: 54.969337 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8