3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-[3-(morpholin-4-yl)propyl]propanamide

• ChemBase编号: 325838
• 分子式: C26H41ClN4O2
• 平均质量: 477.08234
• 单一同位素质量: 476.29180425
• SMILES: [C@H]1([C@H](N2CCCC2)CCN(C1)Cc1cc(Cl)ccc1)CCC(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCCC1)Cc1cccc(c1)Cl)NCCCN1CCOCC1
• InChI: InChI=1S/C26H41ClN4O2/c27-24-6-3-5-22(19-24)20-30-14-9-25(31-12-1-2-13-31)23(21-30)7-8-26(32)28-10-4-11-29-15-17-33-18-16-29/h3,5-6,19,23,25H,1-2,4,7-18,20-21H2,(H,28,32)/t23-,25+/m0/s1
• InChIKey: PNBNPFBGSYYGJS-UKILVPOCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-[3-(morpholin-4-yl)propyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-[3-(morpholin-4-yl)propyl]propanamide
• 别名: 3-[(3S*,4R*)-1-(3-chlorobenzyl)-4-(1-pyrrolidinyl)-3-piperidinyl]-N-[3-(4-morpholinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.722207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.723448
• LogD (pH = 7.4): -0.6350426
• Log P: 2.2763472
• 摩尔折射率: 136.3593 cm^3
• 极化性: 53.312706 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 2.8
• LOG S: -2.15
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 10