N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 709002
• 分子式: C28H31ClN4O2
• 平均质量: 491.02434
• 单一同位素质量: 490.21355393
• SMILES: C(=O)(N1CCOCC1)c1ccc(N2CCC(NC(c3ccc(cc3)Cl)c3ccncc3)CC2)cc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC1CCN(CC1)c1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C28H31ClN4O2/c29-24-5-1-21(2-6-24)27(22-9-13-30-14-10-22)31-25-11-15-32(16-12-25)26-7-3-23(4-8-26)28(34)33-17-19-35-20-18-33/h1-10,13-14,25,27,31H,11-12,15-20H2
• InChIKey: SWJVRRWKYSZCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• 别名: N-[(4-chlorophenyl)(4-pyridinyl)methyl]-1-[4-(4-morpholinylcarbonyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75996745
• LogD (pH = 7.4): 2.348993
• Log P: 3.6996255
• 摩尔折射率: 140.1326 cm^3
• 极化性: 53.617096 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.41
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6